ChemSpider 2D Image | (2E,6Z,10E)-7-(Hydroxymethyl)-3,11,15-trimethyl-2,6,10,14-hexadecatetraenoic acid | C20H32O3

(2E,6Z,10E)-7-(Hydroxymethyl)-3,11,15-trimethyl-2,6,10,14-hexadecatetraenoic acid

  • Molecular FormulaC20H32O3
  • Average mass320.466 Da
  • Monoisotopic mass320.235138 Da
  • ChemSpider ID4943395

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,6Z,10E)-7-(Hydroxymethyl)-3,11,15-trimethyl-2,6,10,14-hexadecatetraenoic acid [ACD/IUPAC Name]
(2E,6Z,10E)-7-(Hydroxymethyl)-3,11,15-trimethyl-2,6,10,14-hexadecatetraensäure [German] [ACD/IUPAC Name]
2,6,10,14-Hexadecatetraenoic acid, 7-(hydroxymethyl)-3,11,15-trimethyl-, (2E,6Z,10E)- [ACD/Index Name]
Acide (2E,6Z,10E)-7-(hydroxyméthyl)-3,11,15-triméthyl-2,6,10,14-hexadécatétraénoïque [French] [ACD/IUPAC Name]
(2E,6Z,10E)-7-(HYDROXYMETHYL)-3,11,15-TRIMETHYLHEXADECA-2,6,10,14-TETRAENOIC ACID
2,6,10,14-Hexadecatetraenoic acid, 7-(hydroxymethyl)-3,11,15-trimethyl-, (E,Z,E)-
65811-39-4 [RN]
Plaunotol M-6

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

Density: 1.0±0.1 g/cm3
Boiling Point: 483.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.3±6.0 kJ/mol
Flash Point: 260.4±25.2 °C
Index of Refraction: 1.512
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 1620.42
ACD/KOC (pH 5.5): 4815.45
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 29.26
ACD/KOC (pH 7.4): 86.95
Polar Surface Area: 58 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 324.5±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-010  (Modified Grain method)
    Subcooled liquid VP: 5.95E-009 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):  0.1106
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-009  atm-m3/mole
   Group Method:   1.99E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.549E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.5545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9004  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4733
   Biowin6 (MITI Non-Linear Model):   0.1995
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7252
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 13.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  19.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 302.4809 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.460 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   136.393753 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     12.099 Min
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1317
      Log Koc:  3.120 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.267E+007  hours   (2.195E+006 days)
    Half-Life from Model Lake : 5.746E+008  hours   (2.394E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.00542         0.163        1000       
   Water     4.29            360          1000       
   Soil      31.8            720          1000       
   Sediment  63.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr

Click to predict properties on the Chemicalize site


Advertisement