ChemSpider 2D Image | (1R,9S)-1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[,8~]dodec-10-ene 5-oxide | C9H6Cl6O3S

(1R,9S)-1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[,8]dodec-10-ene 5-oxide

  • Molecular FormulaC9H6Cl6O3S
  • Average mass406.925 Da
  • Monoisotopic mass403.816895 Da
  • ChemSpider ID9479304
  • defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(1R,9S)-1,9,10,11,12,12-Hexachlor-4,6-dioxa-5-thiatricyclo[,8]dodec-10-en-5-oxid [German] [ACD/IUPAC Name]
(1R,9S)-1,9,10,11,12,12-Hexachloro-4,6-dioxa-5-thiatricyclo[,8]dodec-10-ene 5-oxide [ACD/IUPAC Name]
5-Oxyde de (1R,9S)-1,9,10,11,12,12-hexachloro-4,6-dioxa-5-thiatricyclo[,8]dodéc-10-ène [French] [ACD/IUPAC Name]
6,9-Methano-2,4,3-benzodioxathiepin, 6,7,8,9,10,10-hexachloro-1,5,5a,6,9,9a-hexahydro-, 3-oxide, (6R,9S)- [ACD/Index Name]
Endosulfan [Wiki]
Endosulfan (α + β)
Endosulfan (α + β) 10 ?g/mL in Acetonitrile
Endosulfan (α + β) 10 ?g/mL in Isooctane

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

Density: 2.0±0.1 g/cm3
Boiling Point: 449.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 225.8±28.7 °C
Index of Refraction: 1.675
Molar Refractivity: 78.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 512.85
ACD/KOC (pH 5.5): 3029.81
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 512.85
ACD/KOC (pH 7.4): 3029.81
Polar Surface Area: 55 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 208.7±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) =  3.50
    Log Kow (Exper. database match) =  3.83
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    MP  (exp database):  106 deg C
    VP  (exp database):  6.00E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 3.8E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.487
       log Kow used: 3.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.325 mg/L (22 deg C)
        Exper. Ref:  TOMLIN,C (1994)
     Water Sol (Exper. database match) =  0.51 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983)
     Water Sol (Exper. database match) =  0.45 mg/L (20 deg C)
        Exper. Ref:  BOWMAN,BT & SANS,WW (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.37857 mg/L
    Wat Sol (Exper. database match) =  0.33
       Exper. Ref:  TOMLIN,C (1994)
    Wat Sol (Exper. database match) =  0.51
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983)
    Wat Sol (Exper. database match) =  0.45
       Exper. Ref:  BOWMAN,BT & SANS,WW (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.03E-008  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 6.50E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.501E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (exp database)
  Log Kaw used:  -4.796  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.626
      Log Koa (experimental database):  8.640

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6663
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6245  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1967  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2247
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4157
 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):  0.000507 Pa (3.8E-006 mm Hg)
  Log Koa (Exp database): 8.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00592 
       Octanol/air (Koa) model:  0.000107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.176 
       Mackay model           :  0.321 
       Octanol/air (Koa) model:  0.0085 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0519 E-12 cm3/molecule-sec
      Half-Life =     1.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.179 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.199E+004
      Log Koc:  4.342 

 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 = 2.249 (BCF = 177.5)
       log Kow used: 3.83 (expkow database)

 Volatilization from Water:
    Henry LC:  6.5E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      20.23  hours
    Half-Life from Model Lake :      389.8  hours   (16.24 days)

 Removal In Wastewater Treatment:
    Total removal:              25.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.37  percent
    Total to Air:                2.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.31            28.3         1000       
   Water     5.04            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 4.15e+003 hr


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