ChemSpider 2D Image | Ethyl 5-methyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-4-phenyl-3-thiophenecarboxylate | C22H27N3O3S2

Ethyl 5-methyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-4-phenyl-3-thiophenecarboxylate

  • Molecular FormulaC22H27N3O3S2
  • Average mass445.598 Da
  • Monoisotopic mass445.149384 Da
  • ChemSpider ID2227012

More details:

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

3-Thiophenecarboxylic acid, 5-methyl-2-[[[[3-(2-oxo-1-pyrrolidinyl)propyl]amino]thioxomethyl]amino]-4-phenyl-, ethyl ester [ACD/Index Name]
5-Méthyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-4-phényl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-methyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-4-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-methyl-2-({[3-(2-oxo-1-pyrrolidinyl)propyl]carbamothioyl}amino)-4-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
5-Methyl-2-{3-[3-(2-oxo-pyrrolidin-1-yl)-propyl]-thioureido}-4-phenyl-thiophene-3-carboxylic acid ethyl ester
701275-30-1 [RN]
ethyl 5-methyl-2-({[3-(2-oxopyrrolidin-1-yl)propyl]carbamothioyl}amino)-4-phenylthiophene-3-carboxylate
ethyl 5-methyl-2-(3-(3-(2-oxopyrrolidin-1-yl)propyl)thioureido)-4-phenylthiophene-3-carboxylate
ethyl 5-methyl-2-[({[3-(2-oxo-1-pyrrolidinyl)propyl]amino}carbonothioyl)amino]-4-phenyl-3-thiophenecarboxylate
ethyl 5-methyl-2-[({[3-(2-oxopyrrolidinyl)propyl]amino}thioxomethyl)amino]-4-phenylthiophene-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 606.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.1±3.0 kJ/mol
    Flash Point: 320.5±34.3 °C
    Index of Refraction: 1.633
    Molar Refractivity: 125.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1102.00
    ACD/KOC (pH 5.5): 5238.31
    ACD/LogD (pH 7.4): 4.30
    ACD/BCF (pH 7.4): 1101.85
    ACD/KOC (pH 7.4): 5237.62
    Polar Surface Area: 131 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 58.7±3.0 dyne/cm
    Molar Volume: 350.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-014  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.715
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.553
      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)    :   0.3233
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0942
 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):  3.43E-009 Pa (2.57E-011 mm Hg)
  Log Koa (Koawin est  ): 18.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  875 
       Octanol/air (Koa) model:  8.77E+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 = 232.1250 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  9273
      Log Koc:  3.967 

 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 = 2.317 (BCF = 207.7)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.172E+013  hours   (9.05E+011 days)
    Half-Life from Model Lake :  2.37E+014  hours   (9.873E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.72e-005       1.11         1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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