ChemSpider 2D Image | Ethyl 5-benzyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-3-thiophenecarboxylate | C22H27N3O3S2

Ethyl 5-benzyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID2228994

More details:

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

3-Thiophenecarboxylic acid, 2-[[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]thioxomethyl]amino]-5-(phenylmethyl)-, ethyl ester [ACD/Index Name]
5-Benzyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-benzyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-benzyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Benzyl-2-{3-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-thioureido}-thiophene-3-carboxylic acid ethyl ester
ethyl 2-[({[3-(2-oxopyrrolidinyl)propyl]amino}thioxomethyl)amino]-5-benzylthiophene-3-carboxylate
ethyl 5-benzyl-2-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)thiophene-3-carboxylate
ethyl 5-benzyl-2-[({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}carbonothioyl)amino]-3-thiophenecarboxylate
MFCD04137469

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 333.7±34.3 °C
Index of Refraction: 1.637
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1208.94
ACD/KOC (pH 5.5): 5597.37
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1208.88
ACD/KOC (pH 7.4): 5597.09
Polar Surface Area: 131 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 347.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-013  (Modified Grain method)
    Subcooled liquid VP: 6E-011 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):  0.7986
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -14.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3126
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1934  (months      )
   Biowin4 (Primary Survey Model) :   3.7810  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.0441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9397
 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):  8E-009 Pa (6E-011 mm Hg)
  Log Koa (Koawin est  ): 18.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  375 
       Octanol/air (Koa) model:  7.28E+005 
   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 = 117.4496 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.093 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    :  9926
      Log Koc:  3.997 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.274 (BCF = 188)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.067E+013  hours   (8.611E+011 days)
    Half-Life from Model Lake : 2.255E+014  hours   (9.394E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       7.49e-006       2.19         1000       
   Water     8.67            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.84            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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