ChemSpider 2D Image | S-Hexyl O-methyl methylphosphonothioate | C8H19O2PS

S-Hexyl O-methyl methylphosphonothioate

  • Molecular FormulaC8H19O2PS
  • Average mass210.274 Da
  • Monoisotopic mass210.084335 Da
  • ChemSpider ID134254

More details:

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

Méthylphosphonothioate de S-hexyle et de O-méthyle [French] [ACD/IUPAC Name]
Phosphonothioic acid, methyl-, S-hexyl O-methyl ester
Phosphonothioic acid, P-methyl-, S-hexyl O-methyl ester [ACD/Index Name]
S-Hexyl O-methyl methylphosphonothioate [ACD/IUPAC Name]
S-Hexyl-O-methyl-methylphosphonothioat [German] [ACD/IUPAC Name]
20626-93-1 [RN]
METHYL HEXYLSULFANYL(METHYL)PHOSPHINATE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 265.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 114.6±22.6 °C
Index of Refraction: 1.456
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 54.07
ACD/KOC (pH 5.5): 605.46
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.07
ACD/KOC (pH 7.4): 605.46
Polar Surface Area: 61 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 205.1±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00535  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  276.5
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6904.1 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 :   2.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.353E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -3.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.447
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.8661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0328  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8134  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3349
   Biowin6 (MITI Non-Linear Model):   0.2077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4096
 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):  0.713 Pa (0.00535 mm Hg)
  Log Koa (Koawin est  ): 6.447
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E-006 
       Octanol/air (Koa) model:  6.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000152 
       Mackay model           :  0.000336 
       Octanol/air (Koa) model:  5.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0301 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.007 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.12
      Log Koc:  1.914 

 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 = 1.235 (BCF = 17.19)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      301.5  hours   (12.56 days)
    Half-Life from Model Lake :       3410  hours   (142.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.785           8.01         1000       
   Water     27.2            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.193           3.24e+003    0          
     Persistence Time: 445 hr

Click to predict properties on the Chemicalize site


Advertisement