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ChemSpider 2D Image | Methyl 4-methoxy-3-thiophenecarboxylate | C7H8O3S

Methyl 4-methoxy-3-thiophenecarboxylate

  • Molecular FormulaC7H8O3S
  • Average mass172.202 Da
  • Monoisotopic mass172.019409 Da
  • ChemSpider ID2058633

More details:

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

3-Thiophenecarboxylic acid, 4-methoxy-, methyl ester [ACD/Index Name]
4-Méthoxy-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
65369-22-4 [RN]
Methyl 4-methoxy-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-methoxythiophene-3-carboxylate
Methyl-4-methoxy-3-thiophencarboxylat [German] [ACD/IUPAC Name]
[65369-22-4] [RN]
3-Thiophenecarboxylicacid, 4-methoxy-, methyl ester
3-Thiophenecarboxylicacid,4-methoxy-,methyl ester
4-methoxy-3-thiophenecarboxylic acid methyl ester
More...

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

CCRIS 4693 [DBID]
Maybridge1_004625 [DBID]
ZINC02539754 [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: 248.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 103.9±21.8 °C
    Index of Refraction: 1.524
    Molar Refractivity: 43.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.68
    ACD/LogD (pH 5.5): 1.80
    ACD/BCF (pH 5.5): 13.77
    ACD/KOC (pH 5.5): 227.46
    ACD/LogD (pH 7.4): 1.80
    ACD/BCF (pH 7.4): 13.77
    ACD/KOC (pH 7.4): 227.46
    Polar Surface Area: 64 Å2
    Polarizability: 17.1±0.5 10-24cm3
    Surface Tension: 39.0±3.0 dyne/cm
    Molar Volume: 140.8±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0236  (Modified Grain method)
    Subcooled liquid VP: 0.0364 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):  2003
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.670E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9717
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9007  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7561
   Biowin6 (MITI Non-Linear Model):   0.8324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8359
 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):  4.85 Pa (0.0364 mm Hg)
  Log Koa (Koawin est  ): 6.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18E-007 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.23E-005 
       Mackay model           :  4.94E-005 
       Octanol/air (Koa) model:  2.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8142 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.687 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.55
      Log Koc:  1.485 

 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 = 0.632 (BCF = 4.281)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      687.3  hours   (28.64 days)
    Half-Life from Model Lake :       7608  hours   (317 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.819           7.37         1000       
   Water     35.1            360          1000       
   Soil      64              720          1000       
   Sediment  0.0966          3.24e+003    0          
     Persistence Time: 401 hr

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