ChemSpider 2D Image | 7,9-Dimethyl-8H-cyclohepta[b]naphthalen-8-one | C17H14O

7,9-Dimethyl-8H-cyclohepta[b]naphthalen-8-one

  • Molecular FormulaC17H14O
  • Average mass234.292 Da
  • Monoisotopic mass234.104462 Da
  • ChemSpider ID125602

More details:






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

7,9-Diméthyl-8H-cyclohepta[b]naphtalén-8-one [French] [ACD/IUPAC Name]
7,9-Dimethyl-8H-cyclohepta[b]naphthalen-8-one [ACD/IUPAC Name]
7,9-Dimethyl-8H-cyclohepta[b]naphthalin-8-on [German] [ACD/IUPAC Name]
8H-Cyclohepta(b)naphthalen-8-one, 7,9-dimethyl-
8H-Cyclohepta[b]naphthalen-8-one, 7,9-dimethyl- [ACD/Index Name]
39787-00-3 [RN]
7,9-dimethyl-8H-cyclohepta[b]naphthalen-8-one (en)
8H-Cyclohepta[b]naphthalen-8-one,7,9-dimethyl-

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

ZINC03847100 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 431.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 192.2±20.9 °C
Index of Refraction: 1.636
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1972.91
ACD/KOC (pH 5.5): 7947.58
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1972.91
ACD/KOC (pH 7.4): 7947.58
Polar Surface Area: 17 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 207.2±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-006  (Modified Grain method)
    Subcooled liquid VP: 2.55E-005 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):  3.919
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28404 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 :   3.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -5.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6428
   Biowin2 (Non-Linear Model)     :   0.3162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4875  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1953
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4346
 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):  0.0034 Pa (2.55E-005 mm Hg)
  Log Koa (Koawin est  ): 10.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.00676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0309 
       Mackay model           :  0.0659 
       Octanol/air (Koa) model:  0.351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.1941 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9418
      Log Koc:  3.974 

 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 = 2.787 (BCF = 611.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.978E+004  hours   (1241 days)
    Half-Life from Model Lake : 3.249E+005  hours   (1.354E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0266          0.766        1000       
   Water     14.5            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  11.6            8.1e+003     0          
     Persistence Time: 1.26e+003 hr




                    

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