ChemSpider 2D Image | dietholate | C10H15O3PS

dietholate

  • Molecular FormulaC10H15O3PS
  • Average mass246.263 Da
  • Monoisotopic mass246.047943 Da
  • ChemSpider ID33209

More details:

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

250-999-4 [EINECS]
32345-29-2 [RN]
dietholate
diethoxy-(phenoxy)-sulfanylidene-λ5-phosphane
O,O-Diethyl O-phenyl phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-O-phenylphosphorothioat [German] [ACD/IUPAC Name]
O,O-Diethyl-O-phenylthiophosphat
Phosphorothioate de O,O-diéthyle et de O-phényle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl O-phenyl ester [ACD/Index Name]
4-06-00-00754 [Beilstein]
More...

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

AI3-19134 [DBID]
BRN 2456029 [DBID]
NSC 371198 [DBID]
NSC371198 [DBID]
R-33865 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 285.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 126.3±22.6 °C
Index of Refraction: 1.533
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.74
ACD/KOC (pH 5.5): 1912.85
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.74
ACD/KOC (pH 7.4): 1912.85
Polar Surface Area: 70 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 207.7±3.0 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) =  3.91
    Log Kow (Exper. database match) =  3.46
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000974  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.53
       log Kow used: 3.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.652 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 :   7.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (exp database)
  Log Kaw used:  -2.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0723
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8307  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9627  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2750
   Biowin6 (MITI Non-Linear Model):   0.1241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9970
 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):  0.13 Pa (0.000974 mm Hg)
  Log Koa (Koawin est  ): 5.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-005 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000834 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2427 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1543
      Log Koc:  3.188 

 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 = 1.964 (BCF = 92.09)
       log Kow used: 3.46 (expkow database)

 Volatilization from Water:
    Henry LC:  7.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.84  hours
    Half-Life from Model Lake :      282.5  hours   (11.77 days)

 Removal In Wastewater Treatment:
    Total removal:              15.30  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.76  percent
    Total to Air:                3.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           2.7          1000       
   Water     21.7            360          1000       
   Soil      77              720          1000       
   Sediment  0.89            3.24e+003    0          
     Persistence Time: 440 hr

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