ChemSpider 2D Image | dimethylallyl diphosphate | C20H36O7P2

dimethylallyl diphosphate

  • Molecular FormulaC20H36O7P2
  • Average mass450.443 Da
  • Monoisotopic mass450.193634 Da
  • ChemSpider ID19951350

More details:

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

dimethylallyl diphosphate
dimethylallyl pyrophosphate
Diphosphate de tétrakis(2-méthyl-3-butén-2-yle) [French] [ACD/IUPAC Name]
Diphosphoric acid, tetrakis(1,1-dimethyl-2-propen-1-yl) ester [ACD/Index Name]
Tetrakis(2-methyl-3-buten-2-yl) diphosphate [ACD/IUPAC Name]
Tetrakis(2-methyl-3-buten-2-yl)diphosphat [German] [ACD/IUPAC Name]
Tetrakis(2-methylbut-3-en-2-yl) diphosphate
358-72-5 [RN]
difosfato de dimetilalilo [Portuguese]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 215.2±49.1 °C
Index of Refraction: 1.465
Molar Refractivity: 115.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1237.73
ACD/KOC (pH 5.5): 5692.46
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1237.73
ACD/KOC (pH 7.4): 5692.46
Polar Surface Area: 100 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 419.3±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 6.38E-007 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):  0.03969
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.569 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.419E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -7.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4253
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6627  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0295
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9657
 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):  8.51E-005 Pa (6.38E-007 mm Hg)
  Log Koa (Koawin est  ): 12.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  0.649 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5382 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.700000 E-17 cm3/molecule-sec
      Half-Life =     1.637 Days (at 7E11 mol/cm3)
      Half-Life =     39.291 Hrs
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.245E+005
      Log Koc:  5.720 

 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 = 2.642 (BCF = 438.5)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.003E+005  hours   (2.501E+004 days)
    Half-Life from Model Lake : 6.549E+006  hours   (2.729E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.00441         2.27         1000       
   Water     2.54            4.32e+003    1000       
   Soil      71.5            8.64e+003    1000       
   Sediment  26              3.89e+004    0          
     Persistence Time: 9.05e+003 hr


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