ChemSpider 2D Image | PHORATE-OXON | C7H17O3PS

PHORATE-OXON

  • Molecular FormulaC7H17O3PS
  • Average mass212.247 Da
  • Monoisotopic mass212.063599 Da
  • ChemSpider ID134233

More details:






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

20195-06-6 [RN]
O,O-Diethyl S-propyl phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-S-propylphosphorothioat [German] [ACD/IUPAC Name]
PHORATE-OXON
Phosphorothioate de O,O-diéthyle et de S-propyle [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl S-propyl ester [ACD/Index Name]
diethyl (propylsulfanyl)phosphonate
Diethyl S-n-propyl phosphorothiolate
Diethyl S-propyl phosphorothiolate
Ethyl propyl phosphorothioate (7CI)

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

BRN 1706425 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 250.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 105.5±22.6 °C
Index of Refraction: 1.455
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.24
ACD/KOC (pH 5.5): 278.15
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.24
ACD/KOC (pH 7.4): 278.15
Polar Surface Area: 71 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 194.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00474  (Modified Grain method)
    Subcooled liquid VP: 0.00518 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  732.1
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9943 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -4.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9604
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8839  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0069  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4343
   Biowin6 (MITI Non-Linear Model):   0.3330
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2283
 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):  0.691 Pa (0.00518 mm Hg)
  Log Koa (Koawin est  ): 6.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  1.45E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  0.000116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4955 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.45
      Log Koc:  1.947 

 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 = 0.845 (BCF = 6.992)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2008  hours   (83.69 days)
    Half-Life from Model Lake : 2.203E+004  hours   (918 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.431           4.04         1000       
   Water     31.4            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 425 hr




                    

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