ChemSpider 2D Image | O,O-Diethyl-O-[4-(methylsulfanyl)phenyl]thiophosphat | C11H17O3PS2

O,O-Diethyl-O-[4-(methylsulfanyl)phenyl]thiophosphat

  • Molecular FormulaC11H17O3PS2
  • Average mass292.355 Da
  • Monoisotopic mass292.035675 Da
  • ChemSpider ID68958

More details:

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

221-340-8 [EINECS]
3070-15-3 [RN]
O,O-Diethyl O-[4-(methylsulfanyl)phenyl] phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-O-[4-(methylsulfanyl)phenyl]phosphorothioat [German] [ACD/IUPAC Name]
O,O-Diethyl-O-[4-(methylsulfanyl)phenyl]thiophosphat
Phosphorothioate de O,O-diéthyle et de O-[4-(méthylsulfanyl)phényle] [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl O-[4-(methylthio)phenyl] ester [ACD/Index Name]
Thiophosphate de O,O-diéthyle et de O-[4-(méthylsulfanyl)phényle]
1259028-99-3 [RN]
diethoxy-(4-methylsulfanylphenoxy)-sulfanylidene-?5-phosphane
More...

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

AI3-25551 [DBID]
BRN 1983916 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 166.5±28.4 °C
Index of Refraction: 1.557
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 688.05
ACD/KOC (pH 5.5): 3739.13
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 688.05
ACD/KOC (pH 7.4): 3739.13
Polar Surface Area: 95 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 238.7±5.0 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) =  4.51
    Log Kow (Exper. database match) =  4.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.81
       log Kow used: 4.16 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3551 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 :   2.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.391E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (exp database)
  Log Kaw used:  -4.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9223
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8913  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1300
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7946
 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):  0.00976 Pa (7.32E-005 mm Hg)
  Log Koa (Koawin est  ): 8.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  3.96E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.00316 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.9227 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4827
      Log Koc:  3.684 

 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 = 2.503 (BCF = 318.6)
       log Kow used: 4.16 (expkow database)

 Volatilization from Water:
    Henry LC:  2.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      458.9  hours   (19.12 days)
    Half-Life from Model Lake :       5149  hours   (214.5 days)

 Removal In Wastewater Treatment:
    Total removal:              37.92  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.46  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           2.52         1000       
   Water     16.5            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  5.66            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement