Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | (1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one | C10H16O

(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID7822160
  • defined stereocentres - 1 of 2 defined stereocentres


More details:





Date of deprecation: 13:52, Feb 3, 2015
Reason for deprecation: Deprecate record: can't have stereochemistry only defined on one side of bridge

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

(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-on [German] [ACD/IUPAC Name]
(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one [ACD/IUPAC Name]
(1R)-1,7,7-Triméthylbicyclo[2.2.1]heptan-2-one [French] [ACD/IUPAC Name]
Bicyclo(2.2.1)heptan-2-one, 1,7,7-trimethyl-, (1R)-
Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-, (1R)- [ACD/Index Name]
1,7,7-Trimethylnorcamphor
207-354-7 [EINECS]
207-355-2 [EINECS]
2-camphanone
More...

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

c0407 [DBID]
MFCD00064149 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.94
ACD/KOC (pH 5.5): 538.80
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.94
ACD/KOC (pH 7.4): 538.80
Polar Surface Area: 17 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 154.9±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) =  3.04
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Daylight (1999)
    Log Kow (Exper. database match) =  2.74
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  204 deg C
    VP  (exp database):  7.20E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 2.24 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  339.1
       log Kow used: 2.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  706.1 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.10E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.321E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (exp database)
  Log Kaw used:  -2.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3140
   Biowin2 (Non-Linear Model)     :   0.0451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5851
   Biowin6 (MITI Non-Linear Model):   0.5988
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7836
 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):  299 Pa (2.24 mm Hg)
  Log Koa (Koawin est  ): 5.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-008 
       Octanol/air (Koa) model:  4.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.63E-007 
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  3.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8767 E-12 cm3/molecule-sec
      Half-Life =     1.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.83E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106
      Log Koc:  2.025 

 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 = 1.410 (BCF = 25.69)
       log Kow used: 2.74 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      10.18  hours
    Half-Life from Model Lake :      214.5  hours   (8.937 days)

 Removal In Wastewater Treatment:
    Total removal:               7.85  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                3.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            26           1000       
   Water     18.2            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 843 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form