ChemSpider 2D Image | methyl 4-(4-chlorophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate | C15H11ClN2O3S

methyl 4-(4-chlorophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate

  • Molecular FormulaC15H11ClN2O3S
  • Average mass334.777 Da
  • Monoisotopic mass334.017883 Da
  • ChemSpider ID4170260

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

3-Thiophenecarboxylic acid, 4-(4-chlorophenyl)-2-[(2-cyanoacetyl)amino]-, methyl ester [ACD/Index Name]
4-(4-Chlorophényl)-2-[(2-cyanoacétyl)amino]-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
545437-54-5 [RN]
methyl 4-(4-chlorophenyl)-2-(2-cyanoacetamido)thiophene-3-carboxylate
Methyl 4-(4-chlorophenyl)-2-[(cyanoacetyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-4-(4-chlorphenyl)-2-[(cyanacetyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-Chloro-phenyl)-2-(2-cyano-acetylamino)-thiophene-3-carboxylic acid methyl ester
methyl 4-(4-chlorophenyl)-2-(2-cyanoacetylamino)thiophene-3-carboxylate
methyl 4-(4-chlorophenyl)-2-[(2-cyanoacetyl)amino]thiophene-3-carboxylate
methyl 4-(4-chlorophenyl)-2-[(cyanoacetyl)amino]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03391425 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 568.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.3±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 84.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 1.92
    ACD/BCF (pH 5.5): 9.05
    ACD/KOC (pH 5.5): 79.53
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.55
    Polar Surface Area: 107 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 58.8±3.0 dyne/cm
    Molar Volume: 237.0±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-011  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  5.036
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  205.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.837E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -13.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0971
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3553
   Biowin6 (MITI Non-Linear Model):   0.0605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4929
 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):  4.41E-007 Pa (3.31E-009 mm Hg)
  Log Koa (Koawin est  ): 17.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8 
       Octanol/air (Koa) model:  3.1E+004 
   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 =   3.3898 E-12 cm3/molecule-sec
      Half-Life =     3.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.864 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    :  416.9
      Log Koc:  2.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.930 (BCF = 85.04)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+012  hours   (8.752E+010 days)
    Half-Life from Model Lake : 2.291E+013  hours   (9.548E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       1.55e-006       75.7         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.704           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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