ChemSpider 2D Image | (2E,6E,10E,13S)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraene-1,13-diol | C20H34O2

(2E,6E,10E,13S)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraene-1,13-diol

  • Molecular FormulaC20H34O2
  • Average mass306.483 Da
  • Monoisotopic mass306.255890 Da
  • ChemSpider ID4947601
  • 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

(2E,6E,10E,13S)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1,13-diol [German] [ACD/IUPAC Name]
(2E,6E,10E,13S)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraene-1,13-diol [ACD/IUPAC Name]
(2E,6E,10E,13S)-3,7,11,15-Tétraméthyl-2,6,10,14-hexadécatétraène-1,13-diol [French] [ACD/IUPAC Name]
2,6,10,14-Hexadecatetraene-1,13-diol, 3,7,11,15-tetramethyl-, (2E,6E,10E,13S)- [ACD/Index Name]
(2E,6E,10E,13S)-3,7,11,15-TETRAMETHYLHEXADECA-2,6,10,14-TETRAENE-1,13-DIOL
2,6,10,14-Hexadecatetraene-1,13-diol, 3,7,11,15-tetramethyl-, (E,E,E)-
75225-31-9 [RN]
Elegandiol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 435.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 188.1±20.0 °C
Index of Refraction: 1.506
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5658.50
ACD/KOC (pH 5.5): 16895.68
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5658.50
ACD/KOC (pH 7.4): 16895.68
Polar Surface Area: 40 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 327.7±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  0.01354
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6165 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 :   2.49E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.835E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   0.7093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8418  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3952
   Biowin6 (MITI Non-Linear Model):   0.1644
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3997
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 9.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  0.00205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 365.9248 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.046 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1218
      Log Koc:  3.086 

 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 = 4.637 (BCF = 4.338e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.95  hours   (1.79 days)
    Half-Life from Model Lake :      615.4  hours   (25.64 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00528         0.13         1000       
   Water     4.28            360          1000       
   Soil      29.4            720          1000       
   Sediment  66.3            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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