ChemSpider 2D Image | 5-Methyltricyclo[6.2.1.0~2,7~]undecan-4-one | C12H18O

5-Methyltricyclo[6.2.1.02,7]undecan-4-one

  • Molecular FormulaC12H18O
  • Average mass178.271 Da
  • Monoisotopic mass178.135757 Da
  • ChemSpider ID142661

More details:

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

1,4-Methanonaphthalen-6(2H)-one, octahydro-7-methyl- [ACD/Index Name]
255-517-6 [EINECS]
5-Methyltricyclo[6.2.1.02,7]undecan-4-on [German] [ACD/IUPAC Name]
5-Methyltricyclo[6.2.1.02,7]undecan-4-one [ACD/IUPAC Name]
5-Méthyltricyclo[6.2.1.02,7]undécan-4-one [French] [ACD/IUPAC Name]
41724-19-0 [RN]
7-methyloctahydro-1,4-methanonaphthalen-6(2H)-one
octahydro-7-methyl-1,4-methanonaphthalen-6(2H)-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 271.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 110.4±10.7 °C
Index of Refraction: 1.507
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.02
ACD/KOC (pH 5.5): 667.89
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.02
ACD/KOC (pH 7.4): 667.89
Polar Surface Area: 17 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 173.7±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0166  (Modified Grain method)
    Subcooled liquid VP: 0.0271 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):  450.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-005  atm-m3/mole
   Group Method:   4.35E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.646E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -2.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6695
   Biowin2 (Non-Linear Model)     :   0.5060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.2257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0382
 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):  3.61 Pa (0.0271 mm Hg)
  Log Koa (Koawin est  ): 5.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-007 
       Octanol/air (Koa) model:  3.11E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-005 
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  2.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6432 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  502.5
      Log Koc:  2.701 

 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 = 1.190 (BCF = 15.47)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      181.1  hours   (7.545 days)
    Half-Life from Model Lake :       2087  hours   (86.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            11.3         1000       
   Water     27.5            360          1000       
   Soil      71.2            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 443 hr

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