ChemSpider 2D Image | (3S,6E,10E)-3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol | C20H36O

(3S,6E,10E)-3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol

  • Molecular FormulaC20H36O
  • Average mass292.499 Da
  • Monoisotopic mass292.276611 Da
  • ChemSpider ID9186994

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S,6E,10E)-3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol [ACD/IUPAC Name]
(3S,6E,10E)-3,7,11,15-Tetramethyl-6,10,14-hexadecatrien-1-ol [German] [ACD/IUPAC Name]
(3S,6E,10E)-3,7,11,15-Tétraméthyl-6,10,14-hexadécatrién-1-ol [French] [ACD/IUPAC Name]
6,10,14-Hexadecatrien-1-ol, 3,7,11,15-tetramethyl-, (3S,6E,10E)- [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: 388.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.7±6.0 kJ/mol
Flash Point: 121.8±15.6 °C
Index of Refraction: 1.481
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.56
ACD/BCF (pH 5.5): 56805.48
ACD/KOC (pH 5.5): 88059.08
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 56805.48
ACD/KOC (pH 7.4): 88059.08
Polar Surface Area: 20 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 336.8±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) =  8.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  0.004827
       log Kow used: 8.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-003  atm-m3/mole
   Group Method:   5.11E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.610E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.15  (KowWin est)
  Log Kaw used:  -1.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7670
   Biowin2 (Non-Linear Model)     :   0.4932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7127  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3683
   Biowin6 (MITI Non-Linear Model):   0.1985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3925
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.000815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.0612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.0774 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.794 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.486E+004
      Log Koc:  4.396 

 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 = 1.736 (BCF = 54.49)
       log Kow used: 8.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.708  hours
    Half-Life from Model Lake :        173  hours   (7.206 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0027          0.173        1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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