ChemSpider 2D Image | Diisopropylphosphate | C6H15O4P

Diisopropylphosphate

  • Molecular FormulaC6H15O4P
  • Average mass182.155 Da
  • Monoisotopic mass182.070801 Da
  • ChemSpider ID66772

More details:

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

1611-31-0 [RN]
216-552-2 [EINECS]
Diisopropyl hydrogen phosphate [ACD/IUPAC Name]
Diisopropylhydrogenphosphat [German] [ACD/IUPAC Name]
Diisopropylphosphate
Hydrogénophosphate de diisopropyle [French] [ACD/IUPAC Name]
Phosphoric acid, bis(1-methylethyl) ester [ACD/Index Name]
1809-20-7 [RN]
18205-00-0 [RN]
691-96-3 [RN]
More...

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

AI3-16971 [DBID]
C03113 [DBID]
CHEBI:16785 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 225.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.9±6.0 kJ/mol
Flash Point: 90.4±22.6 °C
Index of Refraction: 1.426
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 162.7±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000771  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5495
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1054e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.363E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -7.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7966  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0705
   Biowin6 (MITI Non-Linear Model):   0.0544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  0.107 Pa (0.000799 mm Hg)
  Log Koa (Koawin est  ): 8.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82E-005 
       Octanol/air (Koa) model:  3.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00102 
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3491 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.28
      Log Koc:  1.495 

 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 = -0.587 (BCF = 0.2588)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.265E+005  hours   (1.361E+004 days)
    Half-Life from Model Lake : 3.562E+006  hours   (1.484E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.047           3.19         1000       
   Water     34.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 575 hr

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