ChemSpider 2D Image | Geranylgeraniol | C20H34O


  • Molecular FormulaC20H34O
  • Average mass290.483 Da
  • Monoisotopic mass290.260956 Da
  • ChemSpider ID4444726
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(2E,6E,10E)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-ol [German] [ACD/IUPAC Name]
(2E,6E,10E)-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraen-1-ol [ACD/IUPAC Name]
(2E,6E,10E)-3,7,11,15-Tétraméthyl-2,6,10,14-hexadécatétraén-1-ol [French] [ACD/IUPAC Name]
2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl- [ACD/Index Name]
2,6,10,14-Hexadecatetraen-1-ol, 3,7,11,15-tetramethyl-, (2E,6E,10E)- [ACD/Index Name]

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

C09094 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [G1869]
      H315 H319 H331 LKT Labs [G1869]
      Xi LKT Labs [G1869]
    • Chemical Class:

      diterpene Microsource [01505009]
    • Drug Status:

      experimental Microsource [01505009]
    • Compound Source:

      linseed oil; widespread in plants Microsource [01505009]
  • Gas Chromatography
    • Retention Index (Kovats):

      2192 (estimated with error: 41) NIST Spectra mainlib_333958, replib_164747
    • Retention Index (Linear):

      2201.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 24034739; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 397.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.8±6.0 kJ/mol
Flash Point: 128.3±15.6 °C
Index of Refraction: 1.493
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 43059.55
ACD/KOC (pH 5.5): 72218.71
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 43059.55
ACD/KOC (pH 7.4): 72218.71
Polar Surface Area: 20 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 329.8±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-007  (Modified Grain method)
    Subcooled liquid VP: 7.35E-007 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):  0.005864
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10747 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 :   1.08E-003  atm-m3/mole
   Group Method:   2.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.487E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -1.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7680
   Biowin2 (Non-Linear Model)     :   0.5004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5581  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3818
   Biowin6 (MITI Non-Linear Model):   0.1626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4588
 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):  9.8E-005 Pa (7.35E-007 mm Hg)
  Log Koa (Koawin est  ): 9.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0306 
       Octanol/air (Koa) model:  0.000638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.525 
       Mackay model           :  0.71 
       Octanol/air (Koa) model:  0.0486 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 358.5819 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.477 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): 0.618 (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 = 3.353 (BCF = 2255)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.00108 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.663  hours
    Half-Life from Model Lake :        172  hours   (7.165 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00204         0.131        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


Click to predict properties on the Chemicalize site

Feedback Form