ChemSpider 2D Image | Gefarnate | C27H44O2

Gefarnate

  • Molecular FormulaC27H44O2
  • Average mass400.637 Da
  • Monoisotopic mass400.334137 Da
  • ChemSpider ID4445377
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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(2E)-3,7-Dimethyl-2,6-octadien-1-yl (4E,8E)-5,9,13-trimethyl-4,8,12-tetradecatrienoate [ACD/IUPAC Name]
(2E)-3,7-Dimethyl-2,6-octadien-1-yl-(4E,8E)-5,9,13-trimethyl-4,8,12-tetradecatrienoat [German] [ACD/IUPAC Name]
(2E)-3,7-Dimethylocta-2,6-dien-1-yl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
(4E,8E)-5,9,13-Triméthyl-4,8,12-tétradécatriénoate de (2E)-3,7-diméthyl-2,6-octadién-1-yle [French] [ACD/IUPAC Name]
(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoic acid [(2E)-3,7-dimethylocta-2,6-dienyl] ester
1546
1ISE2Y6ULA
200-121-0 [EINECS]
4,8,12-Tetradecatrienoic acid, 5,9,13-trimethyl-, (2E)-3,7-dimethyl-2,6-octadien-1-yl ester, (4E,8E)- [ACD/Index Name]
5,9,13-Trimethyl-4,8,12-tetradecatrienoic acid 3,7-dimethyl-2,6-octadienyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DA 688 [DBID]
AIDS001614 [DBID]
AIDS-001614 [DBID]
D01529 [DBID]
DA-688 [DBID]
NSC138947 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 484.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 93.3±24.0 °C
Index of Refraction: 1.489
Molar Refractivity: 128.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 10.53
ACD/LogD (pH 5.5): 9.19
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2369231.75
ACD/LogD (pH 7.4): 9.19
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2369231.75
Polar Surface Area: 26 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 444.8±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) =  11.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-007  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  166.5 @ 0.05 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.969e-007
       log Kow used: 11.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0077e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-001  atm-m3/mole
   Group Method:   1.12E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.165E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.37  (KowWin est)
  Log Kaw used:  0.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7310
   Biowin2 (Non-Linear Model)     :   0.8020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3425
   Biowin6 (MITI Non-Linear Model):   0.0794
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3172
 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):  9.31E-005 Pa (6.98E-007 mm Hg)
  Log Koa (Koawin est  ): 10.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0322 
       Octanol/air (Koa) model:  0.00741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.538 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  0.372 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 445.3443 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.292 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   215.000000 E-17 cm3/molecule-sec
      Half-Life =     0.005 Days (at 7E11 mol/cm3)
      Half-Life =      7.676 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.978E+006
      Log Koc:  6.600 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.394E-001  L/mol-sec
  Kb Half-Life at pH 8:      57.542  days   
  Kb Half-Life at pH 7:       1.575  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.089  hours
    Half-Life from Model Lake :      201.5  hours   (8.397 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00162         0.105        1000       
   Water     1.9             900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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