ChemSpider 2D Image | Methyl 3-methyl-2-thiophenecarboxylate | C7H8O2S

Methyl 3-methyl-2-thiophenecarboxylate

  • Molecular FormulaC7H8O2S
  • Average mass156.202 Da
  • Monoisotopic mass156.024506 Da
  • ChemSpider ID504815

More details:

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

2-Thiophenecarboxylic acid, 3-methyl-, methyl ester [ACD/Index Name]
3-Méthyl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 3-Methylthiophene-2-carboxylate
Methyl-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
[81452-54-2] [RN]
1094070-77-5 [RN]
3-methyl-2-thiophenecarboxylic acid methyl ester
3-Methyl-thiophene-2-carboxylic aci; d methyl ester
3-methylthiophene-2-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02559911 [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: 211.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.4±21.8 °C
Index of Refraction: 1.532
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.92
ACD/KOC (pH 5.5): 367.50
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.92
ACD/KOC (pH 7.4): 367.50
Polar Surface Area: 55 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 133.1±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0738  (Modified Grain method)
    Subcooled liquid VP: 0.0953 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):  949.3
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2985.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.598E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -3.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9020
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9193  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6495
   Biowin6 (MITI Non-Linear Model):   0.7368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3657
 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):  12.7 Pa (0.0953 mm Hg)
  Log Koa (Koawin est  ): 5.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-007 
       Octanol/air (Koa) model:  4.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.53E-006 
       Mackay model           :  1.89E-005 
       Octanol/air (Koa) model:  3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3467 E-12 cm3/molecule-sec
      Half-Life =     1.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.5
      Log Koc:  1.842 

 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 = 0.991 (BCF = 9.788)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.45  hours   (1.519 days)
    Half-Life from Model Lake :      502.5  hours   (20.94 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:                1.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.72            30.7         1000       
   Water     28.8            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 419 hr

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