ChemSpider 2D Image | Diisopropyl dimethyl diphosphate | C8H20O7P2

Diisopropyl dimethyl diphosphate

  • Molecular FormulaC8H20O7P2
  • Average mass290.188 Da
  • Monoisotopic mass290.068420 Da
  • ChemSpider ID189386

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

Diisopropyl dimethyl diphosphate [ACD/IUPAC Name]
Diisopropyl-dimethyldiphosphat [German] [ACD/IUPAC Name]
Dimethyl diisopropyl pyrophosphate
Diphosphate de diisopropyle et de diméthyle [French] [ACD/IUPAC Name]
Diphosphoric acid, dimethyl bis(1-methylethyl) ester [ACD/Index Name]
40731-72-4 [RN]
63919-09-5 [RN]
728-87-0 [RN]
Dimethyl diisopropyl pyrophosphate asym.
Diphosphoric acid, P,P-dimethyl P',P'-bis(1-methylethyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1714007 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 251.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 120.2±39.1 °C
Index of Refraction: 1.423
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.52
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.52
Polar Surface Area: 100 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 241.4±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7715
       log Kow used: 0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   2.24E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.484E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -8.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2373
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8653  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3598  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0594
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0810
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 8.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  5.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.00426 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7851 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  998.1
      Log Koc:  2.999 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.453E+006  hours   (1.855E+005 days)
    Half-Life from Model Lake : 4.857E+007  hours   (2.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00517         2.99         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 581 hr

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