ChemSpider 2D Image | prenyl diphosphate | C20H36O7P2

prenyl diphosphate

  • Molecular FormulaC20H36O7P2
  • Average mass450.443 Da
  • Monoisotopic mass450.193634 Da
  • ChemSpider ID10644738

More details:






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

3,3-dimethylallyl pyrophosphate
3-Methyl-2-butenyl pyrophosphate
3-methylbut-2-enyl pyrophosphate
Diphosphate de tétrakis(3-méthyl-2-butén-1-yle) [French] [ACD/IUPAC Name]
Diphosphoric acid, tetrakis(3-methyl-2-buten-1-yl) ester [ACD/Index Name]
prenyl diphosphate
Tetrakis(3-methyl-2-buten-1-yl) diphosphate [ACD/IUPAC Name]
Tetrakis(3-methyl-2-buten-1-yl)diphosphat [German] [ACD/IUPAC Name]
tetraprenyl diphosphate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 234.5±49.1 °C
Index of Refraction: 1.478
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.52
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5374.01
ACD/KOC (pH 5.5): 16283.21
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5374.01
ACD/KOC (pH 7.4): 16283.21
Polar Surface Area: 100 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 412.4±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-008 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):  0.01976
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.36 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 :   7.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.179E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -6.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1610
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5112  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1285  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0928
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0634
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 12.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  0.395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 425.2760 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.109 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.087E+006
      Log Koc:  6.036 

 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 = 2.915 (BCF = 822.5)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.595E+005  hours   (6647 days)
    Half-Life from Model Lake :  1.74E+006  hours   (7.251E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00282         0.126        1000       
   Water     5.69            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  53.3            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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