ChemSpider 2D Image | Methyl 4-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)benzoate | C16H21N3O3S

Methyl 4-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)benzoate

  • Molecular FormulaC16H21N3O3S
  • Average mass335.421 Da
  • Monoisotopic mass335.130371 Da
  • ChemSpider ID1672093

More details:

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

4-({[3-(2-Oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
774554-08-4 [RN]
Benzoic acid, 4-[[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)benzoate [ACD/IUPAC Name]
Methyl 4-[[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]thioxomethyl]amino]benzoate
Methyl-4-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)benzoat [German] [ACD/IUPAC Name]
4-{3-[3-(2-Oxo-pyrrolidin-1-yl)-propyl]-thioureido}-benzoic acid methyl ester
methyl 4-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)benzoate
methyl 4-(3-(3-(2-oxopyrrolidin-1-yl)propyl)thioureido)benzoate
methyl 4-[({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}carbonothioyl)amino]benzoate

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

ZINC02882823 [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: 524.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.9±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 92.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.79
    ACD/KOC (pH 5.5): 122.31
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.79
    ACD/KOC (pH 7.4): 122.30
    Polar Surface Area: 103 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 262.4±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) =  1.30
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  490.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.10  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
        Subcooled liquid VP: 4.81E-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):  592.6
           log Kow used: 1.30 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  104.97 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.31E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.096E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.30  (KowWin est)
      Log Kaw used:  -13.420  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.720
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1823
       Biowin2 (Non-Linear Model)     :   0.9996
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4897  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0036  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5520
       Biowin6 (MITI Non-Linear Model):   0.3913
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8712
     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):  6.41E-006 Pa (4.81E-008 mm Hg)
      Log Koa (Koawin est  ): 14.720
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.468 
           Octanol/air (Koa) model:  129 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.944 
           Mackay model           :  0.974 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 115.1633 E-12 cm3/molecule-sec
          Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.115 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  142.5
          Log Koc:  2.154 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.558E-004  L/mol-sec
      Kb Half-Life at pH 8:      33.488  years  
      Kb Half-Life at pH 7:     334.882  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.298 (BCF = 1.986)
           log Kow used: 1.30 (estimated)
     Volatilization from Water:
        Henry LC:  9.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.152E+012  hours   (4.799E+010 days)
        Half-Life from Model Lake : 1.256E+013  hours   (5.235E+011 days)
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.83  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       2.97e-007       2.23         1000       
       Water     36.5            900          1000       
       Soil      63.4            1.8e+003     1000       
       Sediment  0.084           8.1e+003     0          
         Persistence Time: 1.12e+003 hr

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