ChemSpider 2D Image | (1R,6S,8S)-2,2,7,7-Tetramethyltricyclo[6.2.1.0~1,6~]undecan-6-ol | C15H26O

(1R,6S,8S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-6-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID1386337

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R,6S,8S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-6-ol [ACD/IUPAC Name]
(1R,6S,8S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-6-ol [German] [ACD/IUPAC Name]
(1R,6S,8S)-2,2,7,7-Tétraméthyltricyclo[6.2.1.01,6]undécan-6-ol [French] [ACD/IUPAC Name]
8aH-2,4a-Methanonaphthalen-8a-ol, octahydro-1,1,5,5-tetramethyl-, (2S,4aR,8aS)- [ACD/Index Name]
(-)-Isolongifolan-7α-ol
(−)-Isolongifolan-7α-ol
(1R,6S)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undecan-6-ol
(3R,6S,9S)-2,2,8,8-tetramethyl-octahydro-1H-2,4a-methanonapthalene-9-ol
57566-26-4 [RN]

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

58922_FLUKA [DBID]
ZINC02097850 [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: 256.9±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±6.0 kJ/mol
    Flash Point: 106.3±10.9 °C
    Index of Refraction: 1.522
    Molar Refractivity: 66.9±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1651.91
    ACD/KOC (pH 5.5): 6998.96
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1651.91
    ACD/KOC (pH 7.4): 6998.96
    Polar Surface Area: 20 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 37.3±5.0 dyne/cm
    Molar Volume: 219.5±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000606 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):  20.38
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0940
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8593  (months      )
   Biowin4 (Primary Survey Model) :   2.9131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.2828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4998
 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):  0.0808 Pa (0.000606 mm Hg)
  Log Koa (Koawin est  ): 7.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  1.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8669 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.816 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  932
      Log Koc:  2.969 

 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 = 2.659 (BCF = 455.5)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      595.5  hours   (24.81 days)
    Half-Life from Model Lake :       6621  hours   (275.9 days)

 Removal In Wastewater Treatment:
    Total removal:              48.54  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.04  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.418           21.6         1000       
   Water     12.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  8.62            1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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