ChemSpider 2D Image | 2-Methoxy-4-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)phenol | C17H24O2

2-Methoxy-4-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)phenol

  • Molecular FormulaC17H24O2
  • Average mass260.371 Da
  • Monoisotopic mass260.177643 Da
  • ChemSpider ID96313

More details:

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

(exo,exo)-2-Methoxy-4-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)phenol
237-317-0 [EINECS]
268-052-9 [EINECS]
2-Methoxy-4-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)phenol
2-Methoxy-4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)phenol [ACD/IUPAC Name]
2-Methoxy-4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)phenol [German] [ACD/IUPAC Name]
2-Méthoxy-4-(5,5,6-triméthylbicyclo[2.2.1]hept-2-yl)phénol [French] [ACD/IUPAC Name]
2-Methoxy-4-[(4R)-5,5,6-trimethylbicyclo[2.2.1]hept-2-yl]phenol
Phenol, 2-methoxy-4-(5,5,6-trimethylbicyclo(2.2.1)hept-2-yl)-
Phenol, 2-methoxy-4-(5,5,6-trimethylbicyclo[2.2.1]hept-2-yl)- [ACD/Index Name]
More...

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

BIM-0004935.P001 [DBID]
CBMicro_004860 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 362.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 153.3±10.9 °C
Index of Refraction: 1.531
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1420.11
ACD/KOC (pH 5.5): 6280.98
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1418.15
ACD/KOC (pH 7.4): 6272.31
Polar Surface Area: 29 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 250.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-006  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  0.5778
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7987 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:   3.79E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.176E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -5.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7420
   Biowin2 (Non-Linear Model)     :   0.7895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3579
   Biowin6 (MITI Non-Linear Model):   0.1196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0470
 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):  0.00475 Pa (3.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000632 
       Octanol/air (Koa) model:  0.0141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0223 
       Mackay model           :  0.0481 
       Octanol/air (Koa) model:  0.53 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7908 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.464E+004
      Log Koc:  4.737 

 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 = 3.406 (BCF = 2549)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2494  hours   (103.9 days)
    Half-Life from Model Lake : 2.735E+004  hours   (1139 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.138           5.73         1000       
   Water     8.56            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  39.2            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

Click to predict properties on the Chemicalize site


Advertisement