ChemSpider 2D Image | 2-Methyl-4-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol | C17H24O

2-Methyl-4-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol

  • Molecular FormulaC17H24O
  • Average mass244.372 Da
  • Monoisotopic mass244.182709 Da
  • ChemSpider ID4020296

More details:

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

2-Methyl-4-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol [ACD/IUPAC Name]
2-Methyl-4-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol [German] [ACD/IUPAC Name]
2-Méthyl-4-(1,7,7-triméthylbicyclo[2.2.1]hept-2-yl)phénol [French] [ACD/IUPAC Name]
2-Methyl-4-[(4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]phenol
Phenol, 2-methyl-4-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)- [ACD/Index Name]
phenol, 2-methyl-4-[(4R)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]-
20201-61-0 [RN]
2-methyl-4-((1R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)phenol
2-methyl-4-(1,7,7-trimethylnorbornan-2-yl)-phenol
2-methyl-4-(4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl)phenol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 342.0±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 160.6±10.6 °C
    Index of Refraction: 1.549
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.29
    ACD/BCF (pH 5.5): 6138.61
    ACD/KOC (pH 5.5): 17909.82
    ACD/LogD (pH 7.4): 5.29
    ACD/BCF (pH 7.4): 6134.75
    ACD/KOC (pH 7.4): 17898.56
    Polar Surface Area: 20 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 41.0±3.0 dyne/cm
    Molar Volume: 237.3±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-005  (Modified Grain method)
    Subcooled liquid VP: 8.73E-005 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):  0.6069
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-006  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.404E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -4.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4885
   Biowin2 (Non-Linear Model)     :   0.1364
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1416  (months      )
   Biowin4 (Primary Survey Model) :   3.0909  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3138
   Biowin6 (MITI Non-Linear Model):   0.1578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0504
 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):  0.0116 Pa (8.73E-005 mm Hg)
  Log Koa (Koawin est  ): 10.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.00435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00922 
       Mackay model           :  0.0202 
       Octanol/air (Koa) model:  0.258 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.0112 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.171E+005
      Log Koc:  5.069 

 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 = 3.990 (BCF = 9777)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2207  hours   (91.96 days)
    Half-Life from Model Lake : 2.421E+004  hours   (1009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0503          4.58         1000       
   Water     2.73            1.44e+003    1000       
   Soil      36.4            2.88e+003    1000       
   Sediment  60.8            1.3e+004     0          
     Persistence Time: 3.94e+003 hr

    Click to predict properties on the Chemicalize site


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