ChemSpider 2D Image | 2-[(6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-methyl-1,3-benzenediol | C17H22O2

2-[(6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-methyl-1,3-benzenediol

  • Molecular FormulaC17H22O2
  • Average mass258.355 Da
  • Monoisotopic mass258.161987 Da
  • ChemSpider ID8396272
  • defined stereocentres - 1 of 2 defined stereocentres


More details:






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

1,3-Benzenediol, 5-methyl-2-[(6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- [ACD/Index Name]
2-[(6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-methyl-1,3-benzenediol [ACD/IUPAC Name]
2-[(6R)-6-Isopropényl-3-méthyl-2-cyclohexén-1-yl]-5-méthyl-1,3-benzènediol [French] [ACD/IUPAC Name]
2-[(6R)-6-Isopropenyl-3-methyl-2-cyclohexen-1-yl]-5-methyl-1,3-benzoldiol [German] [ACD/IUPAC Name]
35482-50-9 [RN]
O-1821

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

Density: 1.1±0.1 g/cm3
Boiling Point: 414.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 192.3±23.3 °C
Index of Refraction: 1.565
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1784.72
ACD/KOC (pH 5.5): 7397.11
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1774.15
ACD/KOC (pH 7.4): 7353.30
Polar Surface Area: 40 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 240.6±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-006 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):  0.5518
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.686E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -7.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9655
   Biowin2 (Non-Linear Model)     :   0.9098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1914
   Biowin6 (MITI Non-Linear Model):   0.0643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2268
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 13.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  18.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.8711 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.202 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.259E+005
      Log Koc:  5.354 

 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 = 3.957 (BCF = 9068)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.571E+006  hours   (1.071E+005 days)
    Half-Life from Model Lake : 2.805E+007  hours   (1.169E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00177         0.338        1000       
   Water     3.33            900          1000       
   Soil      44.3            1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 3.11e+003 hr




                    

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