ChemSpider 2D Image | S,S'-(2S,3S)-1,4-Dioxane-2,3-diyl O,O,O',O'-tetraethyl bis(phosphorodithioate) | C12H26O6P2S4

S,S'-(2S,3S)-1,4-Dioxane-2,3-diyl O,O,O',O'-tetraethyl bis(phosphorodithioate)

  • Molecular FormulaC12H26O6P2S4
  • Average mass456.539 Da
  • Monoisotopic mass456.008728 Da
  • ChemSpider ID93079

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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Bis(phosphorodithioate) de S,S'-(2S,3S)-1,4-dioxane-2,3-diyle et de O,O,O',O'-tétraéthyle [French] [ACD/IUPAC Name]
Phosphorodithioic acid, S,S'-(2S,3S)-1,4-dioxane-2,3-diyl O,O,O',O'-tetraethyl ester [ACD/Index Name]
S,S'-(2S,3S)-1,4-Dioxan-2,3-diyl-O,O,O',O'-tetraethylbis(phosphorodithioat) [German] [ACD/IUPAC Name]
S,S'-(2S,3S)-1,4-Dioxane-2,3-diyl O,O,O',O'-tetraethyl bis(phosphorodithioate) [ACD/IUPAC Name]
1,4-Dioxane-2,3-S,S'-bis(O,O-diethyl dithiophosphate), cis-isomer
16088-56-5 [RN]
16270-86-3 [RN]
201-107-7 [EINECS]
78-34-2 [RN]
cis-Dioxathion
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 504.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 258.7±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 109.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3369.34
ACD/KOC (pH 5.5): 11657.66
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3369.34
ACD/KOC (pH 7.4): 11657.66
Polar Surface Area: 190 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 342.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-008  (Modified Grain method)
    MP  (exp database):  -20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.545
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.833 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.406E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4634
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4804  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1003  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0001
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 794.0614 E-12 cm3/molecule-sec
      Half-Life =     0.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.698 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  797.1
      Log Koc:  2.902 

 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 = 1.954 (BCF = 89.86)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.266E+007  hours   (3.861E+006 days)
    Half-Life from Model Lake : 1.011E+009  hours   (4.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.00105         0.323        1000       
   Water     12.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.783           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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