ChemSpider 2D Image | fagaramide | C14H17NO3

fagaramide

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID4445085

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)prop-2-enamide
(2E)-3-(1,3-benzodioxol-5-yl)-N-isobutyl-2-propenamide
(2E)-3-(1,3-Benzodioxol-5-yl)-N-isobutylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-isobutylacrylamide [ACD/IUPAC Name]
(2E)-3-(1,3-Benzodioxol-5-yl)-N-isobutylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3- (1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E)-
2-Propenamide, 3-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E)- [ACD/Index Name]
495-86-3 [RN]
60045-88-7 [RN]
Cinnamamide, N-isobutyl-3,4- (methylenedioxy)-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-30755 [DBID]
AIDS210372 [DBID]
AIDS-210372 [DBID]
C10455 [DBID]
ZINC00174016 [DBID]
  • Miscellaneous

    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary.]
      Piper tuberculatum (Piperaceae) Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary.]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 441.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 220.8±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.33
ACD/KOC (pH 5.5): 615.53
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.33
ACD/KOC (pH 7.4): 615.53
Polar Surface Area: 48 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 213.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-007  (Modified Grain method)
    Subcooled liquid VP: 5.63E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  109.9
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.704 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.224E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1038
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4822  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5498
   Biowin6 (MITI Non-Linear Model):   0.4851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2281
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000751 Pa (5.63E-006 mm Hg)
  Log Koa (Koawin est  ): 12.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  2.14 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.126 
       Mackay model           :  0.242 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3467 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  55.0067 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.452 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.333 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1000
      Log Koc:  3.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.417 (BCF = 26.12)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.827E+008  hours   (2.428E+007 days)
    Half-Life from Model Lake : 6.357E+009  hours   (2.649E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.47e-005       4.13         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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