ChemSpider 2D Image | Diisopropyl ethylphosphonate | C8H19O3P

Diisopropyl ethylphosphonate

  • Molecular FormulaC8H19O3P
  • Average mass194.208 Da
  • Monoisotopic mass194.107178 Da
  • ChemSpider ID498946

More details:

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

Diisopropyl ethylphosphonate [ACD/IUPAC Name]
Diisopropyl-ethylphosphonat [German] [ACD/IUPAC Name]
dipropan-2-yl ethylphosphonate
Éthylphosphonate de diisopropyle [French] [ACD/IUPAC Name]
Phosphonic acid, P-ethyl-, bis(1-methylethyl) ester [ACD/Index Name]
1067-69-2 [RN]
bis(propan-2-yl) ethylphosphonate
phosphonic acid, ethyl-, di-isopropyl 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: 234.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 109.8±39.1 °C
Index of Refraction: 1.413
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.79
ACD/KOC (pH 5.5): 151.30
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.79
ACD/KOC (pH 7.4): 151.30
Polar Surface Area: 45 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 198.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0834  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1581
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70239 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 :   5.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -3.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0845
   Biowin6 (MITI Non-Linear Model):   0.0599
 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):  10.5 Pa (0.0785 mm Hg)
  Log Koa (Koawin est  ): 5.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  6.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-005 
       Mackay model           :  2.29E-005 
       Octanol/air (Koa) model:  4.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.3104 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.579 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.66E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  62.15
      Log Koc:  1.793 

 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 = 0.627 (BCF = 4.234)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      159.9  hours   (6.661 days)
    Half-Life from Model Lake :       1861  hours   (77.53 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.406           3.16         1000       
   Water     35.6            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0973          3.24e+003    0          
     Persistence Time: 386 hr

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