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ChemSpider 2D Image | 12-Methylgona-1(10),2,4,6,8,11,13-heptaen-17-one | C18H14O

12-Methylgona-1(10),2,4,6,8,11,13-heptaen-17-one

  • Molecular FormulaC18H14O
  • Average mass246.303 Da
  • Monoisotopic mass246.104462 Da
  • ChemSpider ID132958

More details:

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

12-Methylgona-1(10),2,4,6,8,11,13-heptaen-17-on [German] [ACD/IUPAC Name]
12-Methylgona-1(10),2,4,6,8,11,13-heptaen-17-one [ACD/IUPAC Name]
12-Méthylgona-1(10),2,4,6,8,11,13-heptaén-17-one [French] [ACD/IUPAC Name]
Gona-1(10),2,4,6,8,11,13-heptaen-17-one, 12-methyl- [ACD/Index Name]
12-methyl-15,16-dihydrocyclopenta[a]phenanthren-17-one
15,16-Dihydro-12-methyl-17H-cyclopenta(a)phenanthren-17-one
15,16-dihydro-12-methylcyclopenta(a)phenanthren-17-one
15,16-DIHYDRO-12-METHYLCYCLOPENTA[A]PHENANTHREN-17-ONE
17H-Cyclopenta(a)phenanthren-17-one, 15,16-dihydro-12-methyl-
3-07-00-02645 [Beilstein]

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

BRN 2458645 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 209.3±19.5 °C
Index of Refraction: 1.723
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2585.05
ACD/KOC (pH 5.5): 9643.66
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2585.05
ACD/KOC (pH 7.4): 9643.66
Polar Surface Area: 17 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 199.5±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-007  (Modified Grain method)
    Subcooled liquid VP: 4.06E-006 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):  0.1018
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33683 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-008  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.526E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -5.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7465
   Biowin2 (Non-Linear Model)     :   0.5529
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0765
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8374
 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):  0.000541 Pa (4.06E-006 mm Hg)
  Log Koa (Koawin est  ): 10.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.0122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.495 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1008 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.978E+004
      Log Koc:  4.296 

 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 = 2.316 (BCF = 207)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.215E+005  hours   (5064 days)
    Half-Life from Model Lake : 1.326E+006  hours   (5.525E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.0457          9.13         1000       
   Water     8.68            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  20.3            8.1e+003     0          
     Persistence Time: 2.05e+003 hr

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