ChemSpider 2D Image | Methyl 4-phenyl-2-thiophenecarboxylate | C12H10O2S

Methyl 4-phenyl-2-thiophenecarboxylate

  • Molecular FormulaC12H10O2S
  • Average mass218.272 Da
  • Monoisotopic mass218.040146 Da
  • ChemSpider ID2040769

More details:

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

21676-90-4 [RN]
2-Thiophenecarboxylic acid, 4-phenyl-, methyl ester [ACD/Index Name]
4-Phényl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-phenyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-phenylthiophene-2-carboxylate
Methyl-4-phenyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
MFCD03407988 [MDL number]
[21676-90-4] [RN]
FS-1437
Methyl4-phenylthiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02513569 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 327.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 151.9±24.6 °C
Index of Refraction: 1.585
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 363.60
ACD/KOC (pH 5.5): 2368.62
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 363.60
ACD/KOC (pH 7.4): 2368.62
Polar Surface Area: 55 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 182.1±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000232 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):  42.83
       log Kow used: 3.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  -4.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9459
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8790  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7667  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.3849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4785
 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):  0.0309 Pa (0.000232 mm Hg)
  Log Koa (Koawin est  ): 7.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-005 
       Octanol/air (Koa) model:  1.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00349 
       Mackay model           :  0.0077 
       Octanol/air (Koa) model:  0.000851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9240 E-12 cm3/molecule-sec
      Half-Life =     1.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.383 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1588
      Log Koc:  3.201 

 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 = 1.928 (BCF = 84.63)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      598.1  hours   (24.92 days)
    Half-Life from Model Lake :       6648  hours   (277 days)

 Removal In Wastewater Treatment:
    Total removal:              11.21  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            28.8         1000       
   Water     23.8            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.881           3.24e+003    0          
     Persistence Time: 489 hr

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