ChemSpider 2D Image | 4-({4-[ETHYL(PHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BUTANOIC ACID | C20H22N2O4

4-({4-[ETHYL(PHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BUTANOIC ACID

  • Molecular FormulaC20H22N2O4
  • Average mass354.400 Da
  • Monoisotopic mass354.157959 Da
  • ChemSpider ID20715354

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

4-({4-[ETHYL(PHENYL)CARBAMOYL]PHENYL}CARBAMOYL)BUTANOIC ACID
5-({4-[Ethyl(phenyl)carbamoyl]phenyl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
5-({4-[Ethyl(phenyl)carbamoyl]phenyl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
941422-98-6 [RN]
Acide 5-({4-[éthyl(phényl)carbamoyl]phényl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[4-[(ethylphenylamino)carbonyl]phenyl]amino]-5-oxo- [ACD/Index Name]
[941422-98-6] [RN]
4-[4-(Ethyl-phenyl-carbamoyl)-phenylcarbamoyl]-butyric acid
4-{N-[4-(N-ethyl-N-phenylcarbamoyl)phenyl]carbamoyl}butanoic acid
5-((4-(ethyl(phenyl)carbamoyl)phenyl)amino)-5-oxopentanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09463889 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.7±3.0 kJ/mol
    Flash Point: 338.3±31.5 °C
    Index of Refraction: 1.631
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 1.24
    ACD/BCF (pH 5.5): 3.01
    ACD/KOC (pH 5.5): 40.91
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 280.6±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-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):  56.1
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.605E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -13.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1999
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1377  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3642
   Biowin6 (MITI Non-Linear Model):   0.1212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7292
 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  ): 15.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  1.74E+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 =  34.4556 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.725 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    :  407.5
      Log Koc:  2.610 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+012  hours   (5.806E+010 days)
    Half-Life from Model Lake :  1.52E+013  hours   (6.334E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       6.13e-005       7.45         1000       
   Water     17.6            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.113           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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