ChemSpider 2D Image | compound 1 [PMID: 21882820] | C12H8Cl2O2S2

compound 1 [PMID: 21882820]

  • Molecular FormulaC12H8Cl2O2S2
  • Average mass319.227 Da
  • Monoisotopic mass317.934265 Da
  • ChemSpider ID2045686

More details:

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

251096-84-1 [RN]
2-Thiophenecarboxylic acid, 3-[[(3,4-dichlorophenyl)methyl]thio]- [ACD/Index Name]
3-[(3,4-Dichlorbenzyl)sulfanyl]-2-thiophencarbonsäure [German] [ACD/IUPAC Name]
3-[(3,4-Dichlorobenzyl)sulfanyl]-2-thiophenecarboxylic acid [ACD/IUPAC Name]
3-[[(3,4-Dichlorophenyl)methyl]thio]-2-thiophenecarboxylic acid
Acide 3-[(3,4-dichlorobenzyl)sulfanyl]-2-thiophènecarboxylique [French] [ACD/IUPAC Name]
compound 1 [PMID: 21882820]
3-((3,4-dichlorobenzyl)thio)thiophene-2-carboxylic acid
3-[(3,4-Dichlorobenzyl)sulfanyl]thiophene-2-Carboxylic Acid
3-[(3,4-dichlorophenyl)methylsulfanyl]thiophene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000328032 [DBID]
SMR000168583 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.6±0.1 g/cm3
    Boiling Point: 469.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 238.0±28.7 °C
    Index of Refraction: 1.694
    Molar Refractivity: 78.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 25.81
    ACD/KOC (pH 5.5): 86.08
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 3.01
    ACD/KOC (pH 7.4): 10.03
    Polar Surface Area: 91 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 70.4±5.0 dyne/cm
    Molar Volume: 203.5±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 8.19E-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):  0.2862
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.554E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -8.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4076
   Biowin2 (Non-Linear Model)     :   0.0418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1684  (months      )
   Biowin4 (Primary Survey Model) :   3.0642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1372
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1874
 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):  0.000109 Pa (8.19E-007 mm Hg)
  Log Koa (Koawin est  ): 13.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  15.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.687 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5499 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2704
      Log Koc:  3.432 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.375E+007  hours   (5.727E+005 days)
    Half-Life from Model Lake :   1.5E+008  hours   (6.248E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000619        8.14         1000       
   Water     4.95            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  28              1.3e+004     0          
     Persistence Time: 3.91e+003 hr

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