ChemSpider 2D Image | Methyl 4-cyano-2-thiophenecarboxylate | C7H5NO2S

Methyl 4-cyano-2-thiophenecarboxylate

  • Molecular FormulaC7H5NO2S
  • Average mass167.185 Da
  • Monoisotopic mass167.004105 Da
  • ChemSpider ID13280337

More details:

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

2-Thiophenecarboxylic acid, 4-cyano-, methyl ester [ACD/Index Name]
4-Cyano-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-cyano-2-thiophenecarboxylate [ACD/IUPAC Name]
methyl 4-cyanothiophene-2-carboxylate
Methyl-4-cyan-2-thiophencarboxylat [German] [ACD/IUPAC Name]
67808-33-7 [RN]
METHYL-4-CYANOTHIOPHENE-2-CARBOXYLATE
MFCD05664843

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 286.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 127.1±23.2 °C
    Index of Refraction: 1.556
    Molar Refractivity: 40.6±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.48
    ACD/BCF (pH 5.5): 7.79
    ACD/KOC (pH 5.5): 151.34
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.79
    ACD/KOC (pH 7.4): 151.34
    Polar Surface Area: 78 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 53.8±5.0 dyne/cm
    Molar Volume: 126.2±5.0 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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00224  (Modified Grain method)
    Subcooled liquid VP: 0.00635 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):  3283
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3164.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.501E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -5.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1491
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8875  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7703  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6470
   Biowin6 (MITI Non-Linear Model):   0.6546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7375
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.847 Pa (0.00635 mm Hg)
  Log Koa (Koawin est  ): 6.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E-006 
       Octanol/air (Koa) model:  5.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000128 
       Mackay model           :  0.000283 
       Octanol/air (Koa) model:  4.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6184 E-12 cm3/molecule-sec
      Half-Life =    17.297 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.93
      Log Koc:  1.397 

 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 = 0.220 (BCF = 1.661)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4161  hours   (173.4 days)
    Half-Life from Model Lake :  4.55E+004  hours   (1896 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.64            415          1000       
   Water     35.3            360          1000       
   Soil      62              720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 516 hr

    Click to predict properties on the Chemicalize site


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