ChemSpider 2D Image | MFCD03937853 | C24H39N3O5

MFCD03937853

  • Molecular FormulaC24H39N3O5
  • Average mass449.584 Da
  • Monoisotopic mass449.288971 Da
  • ChemSpider ID7942577

  • Double-bond stereo - Double-bond stereo

More details:

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

MFCD03937853
N-{2-Oxo-2-[(2E)-2-(3,4,5-trimethoxybenzyliden)hydrazino]ethyl}dodecanamid [German] [ACD/IUPAC Name]
N-{2-Oxo-2-[(2E)-2-(3,4,5-trimethoxybenzylidene)hydrazino]ethyl}dodecanamide [ACD/IUPAC Name]
N-{2-Oxo-2-[(2E)-2-(3,4,5-triméthoxybenzylidène)hydrazino]éthyl}dodécanamide [French] [ACD/IUPAC Name]
N-(2-OXO-2-(2-(3,4,5-TRIMETHOXYBENZYLIDENE)HYDRAZINO)ETHYL)DODECANAMIDE

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.514
Molar Refractivity: 124.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.16
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7316.62
ACD/KOC (pH 5.5): 20307.85
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7316.32
ACD/KOC (pH 7.4): 20307.02
Polar Surface Area: 98 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 37.2±7.0 dyne/cm
Molar Volume: 414.8±7.0 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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-014  (Modified Grain method)
    Subcooled liquid VP: 6.27E-012 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):  0.2263
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.614E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2478
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2754  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6388
   Biowin6 (MITI Non-Linear Model):   0.4268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2944
 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):  8.36E-010 Pa (6.27E-012 mm Hg)
  Log Koa (Koawin est  ): 15.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+003 
       Octanol/air (Koa) model:  1.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8503 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.212E+005
      Log Koc:  5.858 

 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 = 1.745 (BCF = 55.62)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+010  hours   (5.773E+008 days)
    Half-Life from Model Lake : 1.511E+011  hours   (6.298E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.0331          1.09         1000       
   Water     14.1            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  9.89            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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