ChemSpider 2D Image | 1,1,6a-Trimethyl-1,1a,2,5,6,6a,7,7a-octahydro-4H-cyclopropa[b]naphthalen-4-one | C14H20O

1,1,6a-Trimethyl-1,1a,2,5,6,6a,7,7a-octahydro-4H-cyclopropa[b]naphthalen-4-one

  • Molecular FormulaC14H20O
  • Average mass204.308 Da
  • Monoisotopic mass204.151413 Da
  • ChemSpider ID134546

More details:

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

1,1,6a-Triméthyl-1,1a,2,5,6,6a,7,7a-octahydro-4H-cyclopropa[b]naphtalén-4-one [French] [ACD/IUPAC Name]
1,1,6a-Trimethyl-1,1a,2,5,6,6a,7,7a-octahydro-4H-cyclopropa[b]naphthalen-4-one [ACD/IUPAC Name]
1,1,6a-Trimethyl-1,1a,2,5,6,6a,7,7a-octahydro-4H-cyclopropa[b]naphthalin-4-on [German] [ACD/IUPAC Name]
4H-Cyclopropa[b]naphthalen-4-one, 1,1a,2,5,6,6a,7,7a-octahydro-1,1,6a-trimethyl- [ACD/Index Name]
1,4,4-trimethyltricyclo(5.4.0.0(3,5))undec-7-en-9-one
23665-58-9 [RN]
TMTCU

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

Density: 1.0±0.1 g/cm3
Boiling Point: 299.4±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 128.9±9.0 °C
Index of Refraction: 1.531
Molar Refractivity: 60.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 538.61
ACD/KOC (pH 5.5): 3137.99
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.61
ACD/KOC (pH 7.4): 3137.99
Polar Surface Area: 17 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 195.6±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00327  (Modified Grain method)
    Subcooled liquid VP: 0.00955 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):  9.789
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7654 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.980E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -2.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2892
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2239  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4685
   Biowin6 (MITI Non-Linear Model):   0.2754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9377
 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):  1.27 Pa (0.00955 mm Hg)
  Log Koa (Koawin est  ): 6.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E-006 
       Octanol/air (Koa) model:  2.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.51E-005 
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.000161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9156 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.512 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1154
      Log Koc:  3.062 

 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 = 2.571 (BCF = 372.6)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.22  hours
    Half-Life from Model Lake :      307.7  hours   (12.82 days)

 Removal In Wastewater Treatment:
    Total removal:              43.74  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.78  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.139           2.69         1000       
   Water     13.9            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  5.86            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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