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Search term: MF = 'C_{13}H_{29}O_{2}PS'
ChemSpider 2D Image | O,O-Bis(3,3-dimethylbutyl) methylphosphonothioate | C13H29O2PS

O,O-Bis(3,3-dimethylbutyl) methylphosphonothioate

  • Molecular FormulaC13H29O2PS
  • Average mass280.407 Da
  • Monoisotopic mass280.162598 Da
  • ChemSpider ID452072

More details:

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

Méthylphosphonothioate de O,O-bis(3,3-diméthylbutyle) [French] [ACD/IUPAC Name]
O,O-Bis(3,3-dimethylbutyl) methylphosphonothioate [ACD/IUPAC Name]
O,O-Bis(3,3-dimethylbutyl)-methylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, P-methyl-, O,O-bis(3,3-dimethylbutyl) ester [ACD/Index Name]
Phosphonothioic acid, methyl-, o,o-bis-3,3-dimethyl butyl ester

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

Density: 1.0±0.1 g/cm3
Boiling Point: 309.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 140.7±23.2 °C
Index of Refraction: 1.467
Molar Refractivity: 79.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4493.96
ACD/KOC (pH 5.5): 14326.67
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4493.96
ACD/KOC (pH 7.4): 14326.67
Polar Surface Area: 60 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 288.0±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) =  5.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00263  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1551
       log Kow used: 5.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8089 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 :   9.82E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.256E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.87  (KowWin est)
  Log Kaw used:  -0.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2462
   Biowin2 (Non-Linear Model)     :   0.0119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1553  (months      )
   Biowin4 (Primary Survey Model) :   3.1363  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2137
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2854
 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):  0.351 Pa (0.00263 mm Hg)
  Log Koa (Koawin est  ): 6.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-006 
       Octanol/air (Koa) model:  4.53E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000309 
       Mackay model           :  0.000684 
       Octanol/air (Koa) model:  3.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0674 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.233 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2006
      Log Koc:  3.302 

 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 = 3.819 (BCF = 6589)
       log Kow used: 5.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00982 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.809  hours
    Half-Life from Model Lake :      160.1  hours   (6.673 days)

 Removal In Wastewater Treatment:
    Total removal:              93.12  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    84.52  percent
    Total to Air:                7.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0596          2.47         1000       
   Water     2.87            1.44e+003    1000       
   Soil      50.3            2.88e+003    1000       
   Sediment  46.8            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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