ChemSpider 2D Image | 2-Methoxy-6-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol | C17H24O2

2-Methoxy-6-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID4021214

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

237-321-2 [EINECS]
2-Methoxy-6-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol [ACD/IUPAC Name]
2-Methoxy-6-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)phenol [German] [ACD/IUPAC Name]
2-Méthoxy-6-(1,7,7-triméthylbicyclo[2.2.1]hept-2-yl)phénol [French] [ACD/IUPAC Name]
exo-2-Methoxy-6-(1,7,7-trimethylbicyclo(2.2.1)hept-2-yl)phenol
Phenol, 2-methoxy-6-(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)- [ACD/Index Name]
1212474-30-0 [RN]
1217606-51-3 [RN]
13746-60-6 [RN]
138964-88-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/34438016 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 308.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.1±3.0 kJ/mol
    Flash Point: 84.9±9.5 °C
    Index of Refraction: 1.543
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1311.33
    ACD/KOC (pH 5.5): 5932.74
    ACD/LogD (pH 7.4): 4.40
    ACD/BCF (pH 7.4): 1309.26
    ACD/KOC (pH 7.4): 5923.36
    Polar Surface Area: 29 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 245.0±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) =  5.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-006  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.5384
       log Kow used: 5.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.11E-008  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.914E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.37  (KowWin est)
  Log Kaw used:  -5.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5581
   Biowin2 (Non-Linear Model)     :   0.4011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1229  (months      )
   Biowin4 (Primary Survey Model) :   3.2135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4204
   Biowin6 (MITI Non-Linear Model):   0.2495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5802
 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):  0.00559 Pa (4.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  0.0155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.019 
       Mackay model           :  0.0412 
       Octanol/air (Koa) model:  0.553 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6637 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.008 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.254E+004
      Log Koc:  4.721 

 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 = 3.434 (BCF = 2716)
       log Kow used: 5.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3001  hours   (125 days)
    Half-Life from Model Lake : 3.287E+004  hours   (1370 days)

 Removal In Wastewater Treatment:
    Total removal:              86.41  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.67  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       0.0895          6.02         1000       
   Water     6.16            1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  40.9            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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