ChemSpider 2D Image | (2E,6Z,10E,14E)-3,7,11,15,19-Pentamethyl-2,6,10,14,18-icosapentaen-1-ol | C25H42O

(2E,6Z,10E,14E)-3,7,11,15,19-Pentamethyl-2,6,10,14,18-icosapentaen-1-ol

  • Molecular FormulaC25H42O
  • Average mass358.600 Da
  • Monoisotopic mass358.323578 Da
  • ChemSpider ID8082468

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6Z,10E,14E)-3,7,11,15,19-Pentamethyl-2,6,10,14,18-icosapentaen-1-ol [ACD/IUPAC Name]
(2E,6Z,10E,14E)-3,7,11,15,19-Pentamethyl-2,6,10,14,18-icosapentaen-1-ol [German] [ACD/IUPAC Name]
(2E,6Z,10E,14E)-3,7,11,15,19-Pentaméthyl-2,6,10,14,18-icosapentaén-1-ol [French] [ACD/IUPAC Name]
2,6,10,14,18-Eicosapentaen-1-ol, 3,7,11,15,19-pentamethyl-, (2E,6Z,10E,14E)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 466.6±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.0±6.0 kJ/mol
Flash Point: 136.8±16.4 °C
Index of Refraction: 1.498
Molar Refractivity: 118.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.38
ACD/LogD (pH 5.5): 8.19
ACD/BCF (pH 5.5): 984801.25
ACD/KOC (pH 5.5): 678589.81
ACD/LogD (pH 7.4): 8.19
ACD/BCF (pH 7.4): 984801.25
ACD/KOC (pH 7.4): 678589.81
Polar Surface Area: 20 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 405.8±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) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  2.526e-005
       log Kow used: 10.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00099601 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-003  atm-m3/mole
   Group Method:   4.15E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.369E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  -0.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7355
   Biowin2 (Non-Linear Model)     :   0.2757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2846
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3577
 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):  1.87E-006 Pa (1.4E-008 mm Hg)
  Log Koa (Koawin est  ): 11.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61 
       Octanol/air (Koa) model:  0.0298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 447.9156 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.193 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): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.66E+005
      Log Koc:  5.668 

 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: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.00462 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.172  hours
    Half-Life from Model Lake :      182.5  hours   (7.604 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       0.00161         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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