ChemSpider 2D Image | O,O-DIETHYL 2-ETHYLMERCAPTOETHYL THIOPHOSPHATE | C8H19O3PS2

O,O-DIETHYL 2-ETHYLMERCAPTOETHYL THIOPHOSPHATE

  • Molecular FormulaC8H19O3PS2
  • Average mass258.338 Da
  • Monoisotopic mass258.051331 Da
  • ChemSpider ID19956802

More details:

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

O,O-DIETHYL 2-ETHYLMERCAPTOETHYL THIOPHOSPHATE
O,O-Diethyl S-(1-sulfanylbutyl) phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-S-(1-sulfanylbutyl)phosphorothioat [German] [ACD/IUPAC Name]
Phosphorothioate de O,O-diéthyle et de S-(1-sulfanylbutyle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl S-(1-mercaptobutyl) ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 299.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 135.0±27.9 °C
Index of Refraction: 1.490
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.25
ACD/KOC (pH 5.5): 722.39
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 61.36
ACD/KOC (pH 7.4): 640.08
Polar Surface Area: 109 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 225.9±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000165  (Modified Grain method)
    Subcooled liquid VP: 0.000287 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):  202.2
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1469.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.774E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -6.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9385
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7820  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9404  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2465
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0625
 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):  0.0383 Pa (0.000287 mm Hg)
  Log Koa (Koawin est  ): 8.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-005 
       Octanol/air (Koa) model:  7.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00282 
       Mackay model           :  0.00623 
       Octanol/air (Koa) model:  0.00559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 455.4111 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.910 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00453 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  264.2
      Log Koc:  2.422 

 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 = 1.123 (BCF = 13.27)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.705E+004  hours   (1961 days)
    Half-Life from Model Lake : 5.134E+005  hours   (2.139E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0527          0.564        1000       
   Water     27              360          1000       
   Soil      72.8            720          1000       
   Sediment  0.154           3.24e+003    0          
     Persistence Time: 466 hr

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