ChemSpider 2D Image | (2E,6E)-3,11-Dimethyl-2,6,10-dodecatrien-1-yl trihydrogen diphosphate | C14H26O7P2

(2E,6E)-3,11-Dimethyl-2,6,10-dodecatrien-1-yl trihydrogen diphosphate

  • Molecular FormulaC14H26O7P2
  • Average mass368.300 Da
  • Monoisotopic mass368.115387 Da
  • ChemSpider ID4947561
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,6E)-3,11-Dimethyl-2,6,10-dodecatrien-1-yl trihydrogen diphosphate [ACD/IUPAC Name]
(2E,6E)-3,11-Dimethyl-2,6,10-dodecatrien-1-yltrihydrogendiphosphat [German] [ACD/IUPAC Name]
Diphosphoric acid, mono[(2E,6E)-3,11-dimethyl-2,6,10-dodecatrien-1-yl] ester [ACD/Index Name]
Trihydrogénodiphosphate de (2E,6E)-3,11-diméthyl-2,6,10-dodécatrién-1-yle [French] [ACD/IUPAC Name]
{[(2E,6E)-3,11-DIMETHYLDODECA-2,6,10-TRIEN-1-YL]OXY(HYDROXY)PHOSPHORYL}OXYPHOSPHONIC ACID
63408-39-9 [RN]
7-Demethylfarnesyl pyrophosphate
Diphosphoric acid, mono(3,11-dimethyl-2,6,10-dodecatrienyl) ester, (E,E)-

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 87.4±6.0 kJ/mol
Flash Point: 271.1±32.9 °C
Index of Refraction: 1.515
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 293.6±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) =  4.17

 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):  1.32
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1494.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.28E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.563E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -14.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5722
   Biowin2 (Non-Linear Model)     :   0.0979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1105
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4332
 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  ): 18.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.07E+006 
   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 = 254.7703 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 262.3703 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.504 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.352 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    99.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   106.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.278 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.259 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.294E+004
      Log Koc:  4.518 

 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 = 1.730 (BCF = 53.72)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.28E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.357E+013  hours   (5.654E+011 days)
    Half-Life from Model Lake :  1.48E+014  hours   (6.168E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       5.83e-006       0.218        1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.75            8.1e+003     0          
     Persistence Time: 1.91e+003 hr




                    

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