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ChemSpider 2D Image | Grifolin | C22H32O2

Grifolin

  • Molecular FormulaC22H32O2
  • Average mass328.488 Da
  • Monoisotopic mass328.240234 Da
  • ChemSpider ID4522608
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Benzenediol, 5-methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-, (E,E)-
1,3-Benzenediol, 5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]- [ACD/Index Name]
5-Methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,3-benzenediol [ACD/IUPAC Name]
5-Méthyl-2-[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]-1,3-benzènediol [French] [ACD/IUPAC Name]
5-Methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
Grifolin [Wiki]
07/07/6903
2-Farnesyl-5-methylresorcinol
5-Methyl-2-(3,7,11-trimethyl-2,6,10-dodecatrienyl)-1,3-benzenediol, 9CI
5-methyl-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzene-1,3-diol
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 483.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.8±3.0 kJ/mol
Flash Point: 212.2±23.3 °C
Index of Refraction: 1.544
Molar Refractivity: 104.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.92
ACD/BCF (pH 5.5): 107199.64
ACD/KOC (pH 5.5): 138733.97
ACD/LogD (pH 7.4): 6.92
ACD/BCF (pH 7.4): 106648.11
ACD/KOC (pH 7.4): 138020.20
Polar Surface Area: 40 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 330.2±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.001658
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.169E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -6.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9321
   Biowin2 (Non-Linear Model)     :   0.7884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1218
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 467.1893 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.484 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): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.235E+006
      Log Koc:  6.627 

 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 = 2.719 (BCF = 523.7)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.527E+005  hours   (1.053E+004 days)
    Half-Life from Model Lake : 2.756E+006  hours   (1.149E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00235         0.154        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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