ChemSpider 2D Image | plaunotol | C20H34O2

plaunotol

  • Molecular FormulaC20H34O2
  • Average mass306.483 Da
  • Monoisotopic mass306.255890 Da
  • ChemSpider ID4445387

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

(2Z,6E)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-6-methyl-2,6-octadien-1,8-diol [German] [ACD/IUPAC Name]
(2Z,6E)-2-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-6-methyl-2,6-octadiene-1,8-diol [ACD/IUPAC Name]
(2Z,6E)-2-[(3E)-4,8-Diméthyl-3,7-nonadién-1-yl]-6-méthyl-2,6-octadiène-1,8-diol [French] [ACD/IUPAC Name]
(2Z,6E)-2-[(3E)-4,8-Dimethylnona-3,7-dien-1-yl]-6-methylocta-2,6-diene-1,8-diol
(Z,E,E)-2-(4,8-Dimethyl-3,7-nonadienyl)-6-methyl-2,6-octadiene-1,8-diol
2,6-Octadiene-1,8-diol, 2-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-6-methyl-, (2Z,6E)- [ACD/Index Name]
3,11,15-trimethyl-7-hydroxymethyl-2,6,10,14-hexadecatetraen-1-ol
3,11,15-trimethyl-7-hydroxymethyl-hexadeca-2,6,10,14-tetraen-1-ol
64218-02-6 [RN]
MV715X4634
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5323 [DBID]
2217548 [DBID]
CS 684 [DBID]
CS-684 [DBID]
D01803 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 440.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±6.0 kJ/mol
Flash Point: 190.6±23.3 °C
Index of Refraction: 1.507
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5379.23
ACD/KOC (pH 5.5): 16294.53
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5379.23
ACD/KOC (pH 7.4): 16294.53
Polar Surface Area: 40 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 327.3±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) =  7.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.01172
       log Kow used: 7.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7546 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:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.01  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.002
      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)    :   0.5443
   Biowin6 (MITI Non-Linear Model):   0.3348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6971
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 10.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  0.00247 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.165 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.8549 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.282 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 4.803 (BCF = 6.356e+004)
       log Kow used: 7.01 (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:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.00525         0.13         1000       
   Water     4.19            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.6            3.24e+003    0          
     Persistence Time: 1.19e+003 hr

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