ChemSpider 2D Image | O-[3-Methyl-4-(methylsulfanyl)phenyl] dimethylphosphinothioate | C10H15OPS2

O-[3-Methyl-4-(methylsulfanyl)phenyl] dimethylphosphinothioate

  • Molecular FormulaC10H15OPS2
  • Average mass246.329 Da
  • Monoisotopic mass246.030197 Da
  • ChemSpider ID173780

More details:

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

Diméthylphosphinothioate de O-[3-méthyl-4-(méthylsulfanyl)phényle] [French] [ACD/IUPAC Name]
O-[3-Methyl-4-(methylsulfanyl)phenyl] dimethylphosphinothioate [ACD/IUPAC Name]
O-[3-Methyl-4-(methylsulfanyl)phenyl]-dimethylphosphinothioat [German] [ACD/IUPAC Name]
Phosphinothioic acid, P,P-dimethyl-, O-[3-methyl-4-(methylthio)phenyl] ester [ACD/Index Name]
2636-25-1 [RN]
MFCD01706441
O-(3-Methyl-4-(methylthio)phenyl) dimethylphosphinothioate
Phosphinothioic acid, dimethyl-, O-(3-methyl-4-(methylthio)phenyl) ester

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

Bayer 34098 [DBID]
BRN 2448520 [DBID]
ENT 25,609 [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: 325.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 150.6±30.7 °C
Index of Refraction: 1.570
Molar Refractivity: 68.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.02
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 59.05
ACD/KOC (pH 5.5): 644.84
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 59.05
ACD/KOC (pH 7.4): 644.84
Polar Surface Area: 76 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 46.2±5.0 dyne/cm
Molar Volume: 209.4±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000551  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.639
       log Kow used: 4.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.889 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 :   3.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.338E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -2.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6849
   Biowin2 (Non-Linear Model)     :   0.5220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4238  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0467
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0607
 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):  0.0735 Pa (0.000551 mm Hg)
  Log Koa (Koawin est  ): 6.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-005 
       Octanol/air (Koa) model:  2.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00147 
       Mackay model           :  0.00326 
       Octanol/air (Koa) model:  0.00018 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.7876 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00236 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.5
      Log Koc:  2.774 

 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 = 2.466 (BCF = 292.3)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.31  hours   (1.18 days)
    Half-Life from Model Lake :      440.5  hours   (18.35 days)

 Removal In Wastewater Treatment:
    Total removal:              36.27  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.73  percent
    Total to Air:                1.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.191           3.9          1000       
   Water     14.9            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  4.55            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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