ChemSpider 2D Image | Butyl 4-{[(3,4-dimethoxyphenyl)carbamoyl]amino}benzoate | C20H24N2O5

Butyl 4-{[(3,4-dimethoxyphenyl)carbamoyl]amino}benzoate

  • Molecular FormulaC20H24N2O5
  • Average mass372.415 Da
  • Monoisotopic mass372.168518 Da
  • ChemSpider ID1483243

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

4-[[(3,4-dimethoxyanilino)-oxomethyl]amino]benzoic acid butyl ester
4-{[(3,4-Diméthoxyphényl)carbamoyl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(3,4-dimethoxyphenyl)amino]carbonyl]amino]-, butyl ester [ACD/Index Name]
Butyl 4-{[(3,4-dimethoxyphenyl)carbamoyl]amino}benzoate [ACD/IUPAC Name]
Butyl-4-{[(3,4-dimethoxyphenyl)carbamoyl]amino}benzoat [German] [ACD/IUPAC Name]
311784-33-5 [RN]
4-[3-(3,4-Dimethoxy-phenyl)-ureido]-benzoic acid butyl ester
butyl 4-({[(3,4-dimethoxyphenyl)amino]carbonyl}amino)benzoate
butyl 4-(3-(3,4-dimethoxyphenyl)ureido)benzoate
butyl 4-[(3,4-dimethoxyphenyl)carbamoylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0037749.P001 [DBID]
CBMicro_037678 [DBID]
MLS000533410 [DBID]
SMR000140808 [DBID]
ZINC02318303 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 437.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.5±28.7 °C
    Index of Refraction: 1.598
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.94
    ACD/KOC (pH 5.5): 2365.58
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 362.94
    ACD/KOC (pH 7.4): 2365.54
    Polar Surface Area: 86 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 305.3±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-010  (Modified Grain method)
    Subcooled liquid VP: 1.53E-008 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):  0.9311
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.158E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -12.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1167
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5454
   Biowin6 (MITI Non-Linear Model):   0.2796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2175
 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):  2.04E-006 Pa (1.53E-008 mm Hg)
  Log Koa (Koawin est  ): 16.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47 
       Octanol/air (Koa) model:  2.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2265 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1891
      Log Koc:  3.277 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.004E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.188  years  
  Kb Half-Life at pH 7:      21.877  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.624 (BCF = 420.9)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.928E+011  hours   (8.034E+009 days)
    Half-Life from Model Lake : 2.103E+012  hours   (8.764E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       3.46e-006       1.24         1000       
   Water     10.4            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  5.17            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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