ChemSpider 2D Image | fenticlor | C12H8Cl2O2S

fenticlor

  • Molecular FormulaC12H8Cl2O2S
  • Average mass287.162 Da
  • Monoisotopic mass285.962219 Da
  • ChemSpider ID7052

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

2,2'-Sulfandiylbis(4-chlorphenol) [German] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(4-chlorophenol) [ACD/IUPAC Name]
2,2'-Sulfanediylbis(4-chlorophénol) [French] [ACD/IUPAC Name]
2,2'-Sulfanediylbis(4-chlorphenol)
2,2'-Thiobis(4-chlorophenol)
2,2'-Thiobis[4-chlorophenol]
202-568-7 [EINECS]
2830
97-24-5 [RN]
Bis[2-hydroxy-5-chlorophenyl]sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-08456 [DBID]
AIDS018274 [DBID]
AIDS-018274 [DBID]
BRN 2057140 [DBID]
Caswell No. 851 [DBID]
CCRIS 4731 [DBID]
CR 305 [DBID]
D 25 [DBID]
EPA Pesticide Chemical Code 064209 [DBID]
HL 1050 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 416.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 205.8±28.7 °C
Index of Refraction: 1.730
Molar Refractivity: 72.2±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2234.49
ACD/KOC (pH 5.5): 8678.74
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1690.76
ACD/KOC (pH 7.4): 6566.88
Polar Surface Area: 66 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 180.8±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-009  (Modified Grain method)
    MP  (exp database):  174 deg C
    Subcooled liquid VP: 2.15E-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):  6.293
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4776
   Biowin2 (Non-Linear Model)     :   0.0362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0479
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3796
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  1.34E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4556 E-12 cm3/molecule-sec
      Half-Life =     0.859 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.305 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.097E+004
      Log Koc:  4.908 

 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 = 2.457 (BCF = 286.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.306E+009  hours   (2.211E+008 days)
    Half-Life from Model Lake : 5.788E+010  hours   (2.412E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       7.94e-006       20.6         1000       
   Water     9.66            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  9.52            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

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