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ChemSpider 2D Image | 8-Ethyl-1,5-dimethylbicyclo(3.2.1)octan-8-ol | C12H22O

8-Ethyl-1,5-dimethylbicyclo(3.2.1)octan-8-ol

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID143378

More details:






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

283-553-2 [EINECS]
8-Ethyl-1,5-dimethylbicyclo(3.2.1)octan-8-ol
8-Ethyl-1,5-dimethylbicyclo[3.2.1]octan-8-ol [ACD/IUPAC Name]
8-Ethyl-1,5-dimethylbicyclo[3.2.1]octan-8-ol [German] [ACD/IUPAC Name]
8-Éthyl-1,5-diméthylbicyclo[3.2.1]octan-8-ol [French] [ACD/IUPAC Name]
Bicyclo(3.2.1)octan-8-ol, 8-ethyl-1,5-dimethyl-
Bicyclo[3.2.1]octan-8-ol, 8-ethyl-1,5-dimethyl- [ACD/Index Name]
84681-92-5 [RN]
BICYCLO[3.2.1]OCTAN-8-OL,8-ETHYL-1,5-DIMETHYL-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 232.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.5±6.0 kJ/mol
Flash Point: 94.7±10.9 °C
Index of Refraction: 1.505
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.82
ACD/KOC (pH 5.5): 1101.87
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.82
ACD/KOC (pH 7.4): 1101.87
Polar Surface Area: 20 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 185.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00486  (Modified Grain method)
    Subcooled liquid VP: 0.00746 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):  86.09
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-005  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -3.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1090
   Biowin2 (Non-Linear Model)     :   0.0086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1599  (months      )
   Biowin4 (Primary Survey Model) :   3.1244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5219
   Biowin6 (MITI Non-Linear Model):   0.5325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9794
 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):  0.995 Pa (0.00746 mm Hg)
  Log Koa (Koawin est  ): 7.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  3.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2389 E-12 cm3/molecule-sec
      Half-Life =     1.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191
      Log Koc:  2.281 

 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 = 2.280 (BCF = 190.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      252.3  hours   (10.51 days)
    Half-Life from Model Lake :       2866  hours   (119.4 days)

 Removal In Wastewater Treatment:
    Total removal:              24.62  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.21  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.524           25.1         1000       
   Water     13.4            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  2.93            1.3e+004     0          
     Persistence Time: 1.67e+003 hr




                    

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