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Search term: 175202-23-0 (Found by approved synonym)
ChemSpider 2D Image | 3-CHLORO-4-(ISOPROPYLSULFONYL)-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID | C9H11ClO4S3

3-CHLORO-4-(ISOPROPYLSULFONYL)-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID

  • Molecular FormulaC9H11ClO4S3
  • Average mass314.829 Da
  • Monoisotopic mass313.950806 Da
  • ChemSpider ID2058929

More details:

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

175202-23-0 [RN]
2-Thiophenecarboxylic acid, 3-chloro-4-[(1-methylethyl)sulfonyl]-5-(methylthio)- [ACD/Index Name]
3-Chlor-4-(isopropylsulfonyl)-5-(methylsulfanyl)-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-Chloro-4-(isopropylsulfonyl)-5-(methylsulfanyl)-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-Chloro-4-(isopropylsulfonyl)-5-(methylsulfanyl)thiophene-2-carboxylic acid
3-CHLORO-4-(ISOPROPYLSULFONYL)-5-(METHYLTHIO)THIOPHENE-2-CARBOXYLIC ACID
3-Chloro-4-[(1-methylethyl)sulfonyl]-5-(methylthio)-2-thiophenecarboxylic acid
Acide 3-chloro-4-(isopropylsulfonyl)-5-(méthylsulfanyl)-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
[175202-23-0] [RN]
2-THIOPHENECARBOXYLICACID, 3-CHLORO-4-[(1-METHYLETHYL)SULFONYL]-5-(METHYLTHIO)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004699 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 511.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 262.9±30.1 °C
    Index of Refraction: 1.626
    Molar Refractivity: 71.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): -0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.21
    ACD/LogD (pH 7.4): -0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 133 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 66.2±5.0 dyne/cm
    Molar Volume: 201.5±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-008  (Modified Grain method)
    Subcooled liquid VP: 5.44E-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):  86.47
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.078E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -10.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5921
   Biowin2 (Non-Linear Model)     :   0.2583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2359  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1093
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2948
 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):  7.25E-005 Pa (5.44E-007 mm Hg)
  Log Koa (Koawin est  ): 13.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0414 
       Octanol/air (Koa) model:  3.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.599 
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0937 E-12 cm3/molecule-sec
      Half-Life =     0.591 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.683 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.18
      Log Koc:  1.988 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+009  hours   (8.34E+007 days)
    Half-Life from Model Lake : 2.184E+010  hours   (9.098E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       1.34e-005       14.2         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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