ChemSpider 2D Image | O,O-Diethyl thiophosphate | C4H11O3PS

O,O-Diethyl thiophosphate

  • Molecular FormulaC4H11O3PS
  • Average mass170.167 Da
  • Monoisotopic mass170.016647 Da
  • ChemSpider ID635

More details:






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

Hydrogénophosphorothioate de O,O-diéthyle [French] [ACD/IUPAC Name]
O, O-Diethyl thiophosphate
O,O-Diethyl hydrogen phosphorothioate [ACD/IUPAC Name]
O,O-diethyl hydrogen thiophosphate
O,O-Diethyl thiophosphate
O,O-Diethylhydrogenphosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl ester [ACD/Index Name]
Diethylthiophosphic acid
174206-12-3 [RN]
2465-65-8 [RN]
More...

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

c0085 [DBID]
C06607 [DBID]
NSC289183 [DBID]
NSC289385 [DBID]
NSC289398 [DBID]
NSC289399 [DBID]
NSC289400 [DBID]
NSC289403 [DBID]
NSC289404 [DBID]
NSC289405 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      An organic thiophosphate that is the diethyl ester of phosphorothioic <element>O</element>,<element>O</element>,<element>O</element>-acid. ChEBI CHEBI:28006

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 82.5±22.6 °C
Index of Refraction: 1.493
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): -2.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 136.8±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00257  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1008
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1746.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.708E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -4.586  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.6439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8231  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3056
   Biowin6 (MITI Non-Linear Model):   0.1841
 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):  0.336 Pa (0.00252 mm Hg)
  Log Koa (Koawin est  ): 6.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-006 
       Octanol/air (Koa) model:  1.16E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000322 
       Mackay model           :  0.000714 
       Octanol/air (Koa) model:  9.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7686 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000518 (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 = 0.909 (BCF = 8.111)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1204  hours   (50.17 days)
    Half-Life from Model Lake : 1.324E+004  hours   (551.9 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           2.8          1000       
   Water     30.8            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 424 hr




                    

Click to predict properties on the Chemicalize site