ChemSpider 2D Image | O-Isopropyl methylphosphonofluoridothioate | C4H10FOPS

O-Isopropyl methylphosphonofluoridothioate

  • Molecular FormulaC4H10FOPS
  • Average mass156.159 Da
  • Monoisotopic mass156.017395 Da
  • ChemSpider ID4954329

More details:

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

Méthylphosphonofluoridothioate de O-isopropyle [French] [ACD/IUPAC Name]
O-Isopropyl methylphosphonofluoridothioate [ACD/IUPAC Name]
O-Isopropyl-methylphosphonofluoridothioat [German] [ACD/IUPAC Name]
Phosphonofluoridothioic acid, methyl-, O-isopropyl ester
Phosphonofluoridothioic acid, P-methyl-, O-(1-methylethyl) ester [ACD/Index Name]
4241-37-6 [RN]
O-isopropyl methylphosphono-fluoridothioate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 144.7±23.0 °C at 760 mmHg
Vapour Pressure: 6.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 41.3±22.6 °C
Index of Refraction: 1.440
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.58
ACD/KOC (pH 5.5): 103.44
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.58
ACD/KOC (pH 7.4): 103.44
Polar Surface Area: 51 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 138.8±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -126.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1384
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19372 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 :   4.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -0.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6224  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4315
 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):  1.08E+003 Pa (8.08 mm Hg)
  Log Koa (Koawin est  ): 2.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-009 
       Octanol/air (Koa) model:  1.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  1.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2406 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.02
      Log Koc:  1.177 

 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 = 0.843 (BCF = 6.971)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00424 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.448  hours
    Half-Life from Model Lake :      120.6  hours   (5.024 days)

 Removal In Wastewater Treatment:
    Total removal:              63.09  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.11  percent
    Total to Air:               61.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.34            2.75         1000       
   Water     70.6            360          1000       
   Soil      25.8            720          1000       
   Sediment  0.249           3.24e+003    0          
     Persistence Time: 90.4 hr

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