ChemSpider 2D Image | (5,5,11,11-Tetramethyltetracyclo[6.2.1.0~1,6~.0~6,10~]undec-2-yl)methanol | C16H26O

(5,5,11,11-Tetramethyltetracyclo[6.2.1.01,6.06,10]undec-2-yl)methanol

  • Molecular FormulaC16H26O
  • Average mass234.377 Da
  • Monoisotopic mass234.198364 Da
  • ChemSpider ID91196

More details:

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

(5,5,11,11-Tetramethyltetracyclo[6.2.1.01,6.06,10]undec-2-yl)methanol [ACD/IUPAC Name]
(5,5,11,11-Tetramethyltetracyclo[6.2.1.01,6.06,10]undec-2-yl)methanol [German] [ACD/IUPAC Name]
(5,5,11,11-Tétraméthyltétracyclo[6.2.1.01,6.06,10]undéc-2-yl)méthanol [French] [ACD/IUPAC Name]
2,3b-Methano-3bH-cyclopenta[1,3]cyclopropa[1,2]benzene-4-methanol, octahydro-7,7,8,8-tetramethyl- [ACD/Index Name]
261-580-0 [EINECS]
59056-64-3 [RN]
2,3b-Methano-3bH-cyclopenta(1,3)cyclopropa(1,2)benzene-4-methanol, octahydro-7,7,8,8-tetramethyl-
Octahydro-7,7,8,8-tetramethyl-2,3b-methano-3bH-cyclopenta(1,3)cyclopropa(1,2)benzene-4-methanol
octahydro-7,7,8,8-tetramethyl-2,3b-methano-3bH-cyclopenta[1,3]cyclopropa[1,2]benzene-4-methanol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 267.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.8±6.0 kJ/mol
Flash Point: 119.0±8.6 °C
Index of Refraction: 1.549
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2786.95
ACD/KOC (pH 5.5): 10176.99
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2786.95
ACD/KOC (pH 7.4): 10176.99
Polar Surface Area: 20 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 218.2±5.0 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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000154 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):  11.14
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.13E-006  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.084E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -3.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0590
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9927  (months      )
   Biowin4 (Primary Survey Model) :   3.0253  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6138
   Biowin6 (MITI Non-Linear Model):   0.3599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0221
 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):  0.0205 Pa (0.000154 mm Hg)
  Log Koa (Koawin est  ): 8.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  3.27E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00525 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.00261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6235 E-12 cm3/molecule-sec
      Half-Life =     1.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 2.837 (BCF = 686.9)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2312  hours   (96.32 days)
    Half-Life from Model Lake : 2.535E+004  hours   (1056 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           26.7         1000       
   Water     10.5            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 2.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement