ChemSpider 2D Image | Diethyl dithiophosphoric acid | C4H11O2PS2

Diethyl dithiophosphoric acid

  • Molecular FormulaC4H11O2PS2
  • Average mass186.233 Da
  • Monoisotopic mass185.993805 Da
  • ChemSpider ID8917

More details:

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

206-055-9 [EINECS]
298-06-6 [RN]
Diethyl dithiophosphoric acid [Wiki]
Hydrogénophosphorodithioate de O,O-diéthyle [French] [ACD/IUPAC Name]
MFCD00004825 [MDL number]
O,O'-Diethyl dithiophosphate
O,O-Diethyl dithiophosphate
O,O-Diethyl hydrogen dithiophosphate
O,O-Diethyl hydrogen phosphorodithioate [ACD/IUPAC Name]
O,O-diethyl phosphorodithioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

02C5XR639P [DBID]
507407 [DBID]
BRN 0507407 [DBID]
D93600_ALDRICH [DBID]
HSDB 5558 [DBID]
NCIOpen2_007003 [DBID]
NSC 171184 [DBID]
NSC100639 [DBID]
NSC102550 [DBID]
NSC102551 [DBID]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 232.7±9.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.0±3.0 kJ/mol
    Flash Point: 82.8±0.0 °C
    Index of Refraction: 1.513
    Molar Refractivity: 46.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 99 Å2
    Polarizability: 18.3±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 153.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0583  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -10 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  625
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  868.19 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 :   3.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.286E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -1.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6589
   Biowin2 (Non-Linear Model)     :   0.5901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2578
   Biowin6 (MITI Non-Linear Model):   0.1243
 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):  7.39 Pa (0.0554 mm Hg)
  Log Koa (Koawin est  ): 4.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-007 
       Octanol/air (Koa) model:  2.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-005 
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  2.25E-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): 2.36E-005 (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 = 1.026 (BCF = 10.62)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.000371 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.546  hours
    Half-Life from Model Lake :      153.1  hours   (6.38 days)

 Removal In Wastewater Treatment:
    Total removal:              16.58  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:               14.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.879           2.8          1000       
   Water     30.7            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 262 hr

    Click to predict properties on the Chemicalize site


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