ChemSpider 2D Image | 1-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-3-[2-(3-isopropenylphenyl)-2-propanyl]urea | C27H37N3O4

1-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-3-[2-(3-isopropenylphenyl)-2-propanyl]urea

  • Molecular FormulaC27H37N3O4
  • Average mass467.600 Da
  • Monoisotopic mass467.278412 Da
  • ChemSpider ID2174189

More details:

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

1-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-3-[2-(3-isopropenylphenyl)-2-propanyl]harnstoff [German] [ACD/IUPAC Name]
1-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-3-[2-(3-isopropenylphenyl)-2-propanyl]urea [ACD/IUPAC Name]
1-[2,5-Diéthoxy-4-(4-morpholinyl)phényl]-3-[2-(3-isopropénylphényl)-2-propanyl]urée [French] [ACD/IUPAC Name]
Urea, N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-N'-[1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl]- [ACD/Index Name]
N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-N'-[1-(3-isopropenylphenyl)-1-methylethyl]urea

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

Density: 1.1±0.1 g/cm3
Boiling Point: 623.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.7±31.5 °C
Index of Refraction: 1.568
Molar Refractivity: 136.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 239.07
ACD/KOC (pH 5.5): 689.24
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 4731.07
ACD/KOC (pH 7.4): 13639.64
Polar Surface Area: 72 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 416.0±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.68E-010 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):  0.006638
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015766 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.144E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -14.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0522
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0628
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0198
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 20.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  2.44E+008 
   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 = 340.0364 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.648 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4.356E+004
      Log Koc:  4.639 

 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 = 4.024 (BCF = 1.057e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.724E+013  hours   (1.552E+012 days)
    Half-Life from Model Lake : 4.062E+014  hours   (1.693E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       3.13e-007       0.549        1000       
   Water     1.05            4.32e+003    1000       
   Soil      58.8            8.64e+003    1000       
   Sediment  40.2            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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