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Search term: CC(C)=CCO[P](O)(=O)O[P](O)(O)=O (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | Dimethylallylpyrophosphate | C5H12O7P2

Dimethylallylpyrophosphate

  • Molecular FormulaC5H12O7P2
  • Average mass246.092 Da
  • Monoisotopic mass246.005829 Da
  • ChemSpider ID627

More details:






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

Dimethylallylpyrophosphate
3-methyl-2-Buten-1-ol trihydrogen pyrophosphate
3-Methyl-2-buten-1-yl trihydrogen diphosphate [ACD/IUPAC Name]
3-Methyl-2-buten-1-yltrihydrogendiphosphat [German] [ACD/IUPAC Name]
3-Methyl-2-buten-1-yltrihydrogen-diphosphat [German]
dimethylallyl pyrophosphate
Diphosphoric acid mono(3-methyl-2-butenyl) ester
Diphosphoric acid, mono(3-methyl-2-buten-1-yl) ester [ACD/Index Name]
Diphosphoric acid, mono(3-methyl-2-butenyl) ester
prenyl diphosphate
More...

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

C00235 [DBID]
CHEBI:16057 [DBID]
CPD-4211 [DBID]
FEMA No. 2364 [DBID]
LMPR01010001 [DBID]
  • Miscellaneous
    • Chemical Class:

      A prenol phosphate that is a phosphoantigen comprising the <element>O</element>-pyrophosphate of prenol. ChEBI CHEBI:16057

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

Density: 1.6±0.1 g/cm3
Boiling Point: 417.0±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±6.0 kJ/mol
Flash Point: 206.0±26.8 °C
Index of Refraction: 1.506
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -6.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 158.0±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.56E-009 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):  1.952e+004
       log Kow used: 0.12 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.652E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -15.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.3809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  2.08E-007 Pa (1.56E-009 mm Hg)
  Log Koa (Koawin est  ): 15.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.4 
       Octanol/air (Koa) model:  1.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.7390 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.202 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.9
      Log Koc:  2.182 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.297E+014  hours   (5.405E+012 days)
    Half-Life from Model Lake : 1.415E+015  hours   (5.897E+013 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       5.44e-008       0.505        1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr




                    

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