ChemSpider 2D Image | O-sec-Butyl O-isopropyl methylphosphonothioate | C8H19O2PS

O-sec-Butyl O-isopropyl methylphosphonothioate

  • Molecular FormulaC8H19O2PS
  • Average mass210.274 Da
  • Monoisotopic mass210.084335 Da
  • ChemSpider ID141767

More details:

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

Méthylphosphonothioate de O-sec-butyle et de O-isopropyle [French] [ACD/IUPAC Name]
O-sec-Butyl O-isopropyl methylphosphonothioate [ACD/IUPAC Name]
O-sec-Butyl-O-isopropyl-methylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, P-methyl-, O-(1-methylethyl) O-(1-methylpropyl) ester [ACD/Index Name]
22522-32-3 [RN]
O-ISOPROPYL O-SEC-BUTYL METHYLPHOSPHONOTHIOATE
S-Butyl O-(1-methylethyl) methyl thiophosphonate

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

GA 41 [DBID]
GA-41 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 226.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 90.7±22.6 °C
Index of Refraction: 1.462
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 162.22
ACD/KOC (pH 5.5): 1329.25
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 162.22
ACD/KOC (pH 7.4): 1329.25
Polar Surface Area: 60 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 206.1±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.111  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  40.64
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  304.56 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 :   2.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.557E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -1.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0367
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1325
 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):  13.9 Pa (0.104 mm Hg)
  Log Koa (Koawin est  ): 4.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-007 
       Octanol/air (Koa) model:  7.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-006 
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  6.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.6411 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.4
      Log Koc:  2.216 

 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 = 1.986 (BCF = 96.83)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00238 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.836  hours
    Half-Life from Model Lake :      141.6  hours   (5.901 days)

 Removal In Wastewater Treatment:
    Total removal:              53.63  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     9.83  percent
    Total to Air:               43.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           1.79         1000       
   Water     14.9            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  1.05            8.1e+003     0          
     Persistence Time: 560 hr

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