ChemSpider 2D Image | 3,4-Dichloro-2(5H)-thiophenone | C4H2Cl2OS

3,4-Dichloro-2(5H)-thiophenone

  • Molecular FormulaC4H2Cl2OS
  • Average mass169.029 Da
  • Monoisotopic mass167.920334 Da
  • ChemSpider ID556366

More details:

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

2(5H)-Thiophenone, 3,4-dichloro- [ACD/Index Name]
3,4-Dichlor-2(5H)-thiophenon [German] [ACD/IUPAC Name]
3,4-Dichloro-2(5H)-thiophenone [ACD/IUPAC Name]
3,4-Dichloro-2(5H)-thiophénone [French] [ACD/IUPAC Name]
3,4-Dichlorothiophen-2(5H)-one

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

Density: 1.6±0.1 g/cm3
Boiling Point: 256.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 108.9±27.3 °C
Index of Refraction: 1.607
Molar Refractivity: 35.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.80
ACD/KOC (pH 5.5): 178.26
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.80
ACD/KOC (pH 7.4): 178.26
Polar Surface Area: 42 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 103.6±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0567  (Modified Grain method)
    Subcooled liquid VP: 0.0805 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):  1907
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6803.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.86E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.613E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -3.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4443
   Biowin2 (Non-Linear Model)     :   0.0432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4027  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2312
   Biowin6 (MITI Non-Linear Model):   0.0324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6868
 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):  10.7 Pa (0.0805 mm Hg)
  Log Koa (Koawin est  ): 5.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  3.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  3.19E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1487 E-12 cm3/molecule-sec
      Half-Life =     2.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.36
      Log Koc:  1.092 

 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 = 0.664 (BCF = 4.617)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.86E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.24  hours   (3.635 days)
    Half-Life from Model Lake :       1061  hours   (44.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            47.8         1000       
   Water     35.5            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 709 hr

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