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ChemSpider 2D Image | O,O-Diisobutyl ethylphosphoramidothioate | C10H24NO2PS

O,O-Diisobutyl ethylphosphoramidothioate

  • Molecular FormulaC10H24NO2PS
  • Average mass253.342 Da
  • Monoisotopic mass253.126541 Da
  • ChemSpider ID312867

More details:






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

Éthylphosphoramidothioate de O,O-diisobutyle [French] [ACD/IUPAC Name]
O,O-Diisobutyl ethylphosphoramidothioate [ACD/IUPAC Name]
O,O-Diisobutyl-ethylphosphoramidothioat [German] [ACD/IUPAC Name]
Phosphoramidothioic acid, N-ethyl-, O,O-bis(2-methylpropyl) ester [ACD/Index Name]
91134-97-3 [RN]

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

NSC526090 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 283.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.3±3.0 kJ/mol
Flash Point: 125.4±22.6 °C
Index of Refraction: 1.473
Molar Refractivity: 69.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.69
ACD/KOC (pH 5.5): 1343.67
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.70
ACD/KOC (pH 7.4): 1343.71
Polar Surface Area: 72 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 247.9±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00344  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.138
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.208 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 :   1.17E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.409E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -3.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6269
   Biowin2 (Non-Linear Model)     :   0.3569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0074
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1845
 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):  0.459 Pa (0.00344 mm Hg)
  Log Koa (Koawin est  ): 7.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-006 
       Octanol/air (Koa) model:  5.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000236 
       Mackay model           :  0.000523 
       Octanol/air (Koa) model:  0.000439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.3966 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.338 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  796.8
      Log Koc:  2.901 

 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 = 2.406 (BCF = 254.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      81.27  hours   (3.386 days)
    Half-Life from Model Lake :       1020  hours   (42.5 days)

 Removal In Wastewater Treatment:
    Total removal:              31.82  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.04  percent
    Total to Air:                0.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.041           0.878        1000       
   Water     16.3            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  4.12            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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