ChemSpider 2D Image | 2-[(2E,6E)-9-Hydroxy-3,7,11-trimethyl-2,6-dodecadien-1-yl]-5-methyl-1,4-benzenediol | C22H34O3

2-[(2E,6E)-9-Hydroxy-3,7,11-trimethyl-2,6-dodecadien-1-yl]-5-methyl-1,4-benzenediol

  • Molecular FormulaC22H34O3
  • Average mass346.504 Da
  • Monoisotopic mass346.250793 Da
  • ChemSpider ID9957642
  • Double-bond stereo - Double-bond stereo


More details:






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

1,4-Benzenediol, 2-[(2E,6E)-9-hydroxy-3,7,11-trimethyl-2,6-dodecadien-1-yl]-5-methyl- [ACD/Index Name]
2-[(2E,6E)-9-Hydroxy-3,7,11-trimethyl-2,6-dodecadien-1-yl]-5-methyl-1,4-benzenediol [ACD/IUPAC Name]
2-[(2E,6E)-9-Hydroxy-3,7,11-triméthyl-2,6-dodécadién-1-yl]-5-méthyl-1,4-benzènediol [French] [ACD/IUPAC Name]
2-[(2E,6E)-9-Hydroxy-3,7,11-trimethyl-2,6-dodecadien-1-yl]-5-methyl-1,4-benzoldiol [German] [ACD/IUPAC Name]
369380-53-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 521.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 229.8±24.7 °C
Index of Refraction: 1.545
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.71
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8142.67
ACD/KOC (pH 5.5): 21923.84
ACD/LogD (pH 7.4): 5.45
ACD/BCF (pH 7.4): 8138.37
ACD/KOC (pH 7.4): 21912.24
Polar Surface Area: 61 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 335.1±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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 1.71E-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):  0.07288
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.902E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -11.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0823
   Biowin2 (Non-Linear Model)     :   0.8982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5564  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0834
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2472
 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):  2.28E-007 Pa (1.71E-009 mm Hg)
  Log Koa (Koawin est  ): 18.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.2 
       Octanol/air (Koa) model:  4.76E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.3875 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.909 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.075E+005
      Log Koc:  5.317 

 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 = 4.060 (BCF = 1.147e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.364E+009  hours   (3.068E+008 days)
    Half-Life from Model Lake : 8.033E+010  hours   (3.347E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.000307        0.24         1000       
   Water     1.78            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  58.2            8.1e+003     0          
     Persistence Time: 3.91e+003 hr




                    

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