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ChemSpider 2D Image | (1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene | C10H16

(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125000 Da
  • ChemSpider ID19952617

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Date of deprecation: 16:15, Dec 26, 2011
Reason for deprecation: Deprecate record: due to ring system structure must have either 0 or 2 defined sterocentres cant have only one

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(1S)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-en [German] [ACD/IUPAC Name]
(1S)-2,6,6-Triméthylbicyclo[3.1.1]hept-2-ène [French] [ACD/IUPAC Name]

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

PubChem Substance ID 24848559 [DBID]

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

Density: 0.9±0.0 g/cm3
Boiling Point: 157.9±0.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.0 kJ/mol
Flash Point: 32.2±0.0 °C
Index of Refraction: 1.479
Molar Refractivity: 44.0±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1237.70
ACD/KOC (pH 5.5): 5692.39
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1237.70
ACD/KOC (pH 7.4): 5692.39
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.0 10-24cm3
Surface Tension: 25.3±0.0 dyne/cm
Molar Volume: 154.9±0.0 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) =  4.27
    Log Kow (Exper. database match) =  4.83
       Exper. Ref:  Li,J & Perdue,EM (1995)
    Log Kow (Exper. database match) =  4.48
       Exper. Ref:  Griffin,S et al. (1999)
    Log Kow (Exper. database match) =  4.44
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.02  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -62 deg C
    BP  (exp database):  155.5 deg C
    VP  (exp database):  4.75E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.071
       log Kow used: 4.44 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.49 mg/L (25 deg C)
        Exper. Ref:  LI,J & PERDUE,EM (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4834 mg/L
    Wat Sol (Exper. database match) =  2.49
       Exper. Ref:  LI,J & PERDUE,EM (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.94E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (exp database)
  Log Kaw used:  1.080  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.3302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0285
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6807
     BioHC Half-Life (days)     :  47.9347

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  633 Pa (4.75 mm Hg)
  Log Koa (Koawin est  ): 3.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E-009 
       Octanol/air (Koa) model:  5.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.71E-007 
       Mackay model           :  3.79E-007 
       Octanol/air (Koa) model:  4.5E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7477 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.414 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.75E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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 = 2.719 (BCF = 523.4)
       log Kow used: 4.44 (expkow database)

 Volatilization from Water:
    Henry LC:  0.294 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      110.9  hours   (4.62 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.34  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    31.63  percent
    Total to Air:               67.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            1.94         1000       
   Water     38.7            900          1000       
   Soil      34.9            1.8e+003     1000       
   Sediment  25.3            8.1e+003     0          
     Persistence Time: 201 hr

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