ChemSpider 2D Image | (2E)-3-Methyl-5-(5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-2-penten-1-yl trihydrogen diphosphate | C20H36O7P2

(2E)-3-Methyl-5-(5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-2-penten-1-yl trihydrogen diphosphate

  • Molecular FormulaC20H36O7P2
  • Average mass450.443 Da
  • Monoisotopic mass450.193634 Da
  • ChemSpider ID4574153

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-Methyl-5-(5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl)-2-penten-1-yltrihydrogendiphosphat [German] [ACD/IUPAC Name]
(2E)-3-Methyl-5-(5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl)-2-penten-1-yl trihydrogen diphosphate [ACD/IUPAC Name]
Diphosphoric acid, mono[(2E)-5-(decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-3-methyl-2-penten-1-yl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (2E)-3-méthyl-5-(5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl)-2-pentén-1-yle [French] [ACD/IUPAC Name]
(-)-Copalyl diphosphate
(+)-copalyl diphosphate
(2E)-3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen diphosphate
3-methyl-5-(5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl)pent-2-en-1-yl trihydrogen phosphate
9α-copalyl diphosphate
copalyl diphosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06089 [DBID]
C11901 [DBID]
C11902 [DBID]
CHEBI:23375 [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: 563.4±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 92.6±6.0 kJ/mol
Flash Point: 294.5±28.2 °C
Index of Refraction: 1.521
Molar Refractivity: 111.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 365.5±5.0 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) =  6.13

 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-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  0.0086
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.420E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -14.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1652
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7795  (months      )
   Biowin4 (Primary Survey Model) :   2.8910  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2007
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8144
 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-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  9.55E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.4128 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.402E+005
      Log Koc:  5.924 

 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 = 3.241 (BCF = 1741)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.464E+013  hours   (6.098E+011 days)
    Half-Life from Model Lake : 1.597E+014  hours   (6.653E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       2.11e-006       0.437        1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

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