ChemSpider 2D Image | Ethyl 4-{[(3-phenylpropanoyl)carbamothioyl]amino}benzoate | C19H20N2O3S

Ethyl 4-{[(3-phenylpropanoyl)carbamothioyl]amino}benzoate

  • Molecular FormulaC19H20N2O3S
  • Average mass356.439 Da
  • Monoisotopic mass356.119476 Da
  • ChemSpider ID1641085

More details:

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

4-{[(3-Phénylpropanoyl)carbamothioyl]amino}benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(1-oxo-3-phenylpropyl)amino]thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-{[(3-phenylpropanoyl)carbamothioyl]amino}benzoate [ACD/IUPAC Name]
Ethyl-4-{[(3-phenylpropanoyl)carbamothioyl]amino}benzoat [German] [ACD/IUPAC Name]
4-[3-(3-Phenyl-propionyl)-thioureido]-benzoic acid ethyl ester
642955-03-1 [RN]
AC1M3VYH
AGN-PC-0KD9B8
AKOS000495663
ARONIS006019
More...

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

AN-329/41573018 [DBID]
ZINC02842230 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.633
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.10
    ACD/BCF (pH 5.5): 133.18
    ACD/KOC (pH 5.5): 1154.16
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.98
    ACD/KOC (pH 7.4): 1143.77
    Polar Surface Area: 100 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 284.4±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) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.48E-009 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):  1.806
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.817E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3551
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9097  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3662
   Biowin6 (MITI Non-Linear Model):   0.1530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9179
 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):  4.64E-007 Pa (3.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3008 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1120
      Log Koc:  3.049 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.194E-004  L/mol-sec
  Kb Half-Life at pH 8:      35.456  years  
  Kb Half-Life at pH 7:     354.562  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.453 (BCF = 283.5)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.268E+009  hours   (1.778E+008 days)
    Half-Life from Model Lake : 4.656E+010  hours   (1.94E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  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       0.000715        8.47         1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.15            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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