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Search term: 175137-60-7 (Found by approved synonym)
ChemSpider 2D Image | METHYL 4-(4-CHLOROBENZENESULFONYL)-3-METHYLTHIOPHENE-2-CARBOXYLATE | C13H11ClO4S2

METHYL 4-(4-CHLOROBENZENESULFONYL)-3-METHYLTHIOPHENE-2-CARBOXYLATE

  • Molecular FormulaC13H11ClO4S2
  • Average mass330.807 Da
  • Monoisotopic mass329.978729 Da
  • ChemSpider ID2058693

More details:

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

175137-60-7 [RN]
2-Thiophenecarboxylic acid, 4-[(4-chlorophenyl)sulfonyl]-3-methyl-, methyl ester [ACD/Index Name]
4-[(4-Chlorophényl)sulfonyl]-3-méthyl-2-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
METHYL 4-(4-CHLOROBENZENESULFONYL)-3-METHYLTHIOPHENE-2-CARBOXYLATE
Methyl 4-[(4-chlorophenyl)sulfonyl]-3-methyl-2-thiophenecarboxylate [ACD/IUPAC Name]
METHYL 4-[(4-CHLOROPHENYL)SULFONYL]-3-METHYLTHIOPHENE-2-CARBOXYLATE
Methyl-4-[(4-chlorphenyl)sulfonyl]-3-methyl-2-thiophencarboxylat [German] [ACD/IUPAC Name]
[175137-60-7] [RN]
Methyl 4-((4-chlorophenyl)sulfonyl)-3-methylthiophene-2-carboxylate
Methyl 4-(4-chlorobenzene-1-sulfonyl)-3-methylthiophene-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004402 [DBID]
ZINC00095356 [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: 495.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.5±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 79.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 281.14
    ACD/KOC (pH 5.5): 1970.33
    ACD/LogD (pH 7.4): 3.53
    ACD/BCF (pH 7.4): 281.14
    ACD/KOC (pH 7.4): 1970.33
    Polar Surface Area: 97 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 233.4±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-008  (Modified Grain method)
    Subcooled liquid VP: 9.61E-007 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):  9.066
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -7.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6365
   Biowin2 (Non-Linear Model)     :   0.7216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3269  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3228
 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):  0.000128 Pa (9.61E-007 mm Hg)
  Log Koa (Koawin est  ): 10.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.0237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.652 
       Octanol/air (Koa) model:  0.655 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4493 E-12 cm3/molecule-sec
      Half-Life =     7.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2016
      Log Koc:  3.304 

 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 = 1.960 (BCF = 91.15)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+006  hours   (6.214E+004 days)
    Half-Life from Model Lake : 1.627E+007  hours   (6.779E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.0112          177          1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.754           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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