ChemSpider 2D Image | TD1780000 | C4H10ClO2PS

TD1780000

  • Molecular FormulaC4H10ClO2PS
  • Average mass188.613 Da
  • Monoisotopic mass187.982758 Da
  • ChemSpider ID16375

More details:

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

219-755-4 [EINECS]
2524-04-1 [RN]
Diethyl phosphorochloridothionate
Diethyl phosphorochlorothioate
MFCD00009088
O,O-diethyl chlorothiophosphate
O,O'-Diethyl chlorothiophosphate
O,O-Diethyl phosphorochloridothioate [ACD/IUPAC Name]
O,O-Diethylphosphorochloridothioat [German] [ACD/IUPAC Name]
O,O'-Diethylthiophosphoric chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A310QMF5Q0 [DBID]
01.04.2524 [DBID]
BRN 0471434 [DBID]
CCRIS 2610 [DBID]
D91683_ALDRICH [DBID]
HSDB 2627 [DBID]
NSC 43776 [DBID]
NSC43776 [DBID]
UN2751 [DBID]
UNII:A310QMF5Q0 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 187.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 75.8±18.7 °C
Index of Refraction: 1.483
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.12
ACD/KOC (pH 5.5): 462.51
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.12
ACD/KOC (pH 7.4): 462.51
Polar Surface Area: 60 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 150.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.398  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  45 @ 3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  468.1
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4296.2 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 :   6.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -1.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6578
   Biowin2 (Non-Linear Model)     :   0.5819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2507
   Biowin6 (MITI Non-Linear Model):   0.1170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  48.4 Pa (0.363 mm Hg)
  Log Koa (Koawin est  ): 3.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-008 
       Octanol/air (Koa) model:  2.09E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-006 
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  1.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6286 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.6
      Log Koc:  1.552 

 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 = 1.129 (BCF = 13.45)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000672 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.598  hours
    Half-Life from Model Lake :      143.5  hours   (5.979 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.25  percent
    Total to Air:               22.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            2.8          1000       
   Water     31.4            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.179           3.24e+003    0          
     Persistence Time: 233 hr

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