ChemSpider 2D Image | 17-Methylgona-1,3,5,7,9,11,13-heptaene | C18H16

17-Methylgona-1,3,5,7,9,11,13-heptaene

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID170604

More details:

Featured data source
The Merck Index Online

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

16,17-Dihydro-17-methyl-15H-cyclopenta[a]phenanthrene
17-Methyl-16,17-dihydro-15H-cyclopenta(a)phenanthrene
17-Methylgona-1(10),2,4,6,8,11,13-heptaen [German] [ACD/IUPAC Name]
17-Methylgona-1(10),2,4,6,8,11,13-heptaene [ACD/IUPAC Name]
17-Méthylgona-1(10),2,4,6,8,11,13-heptaène [French] [ACD/IUPAC Name]
17-Methylgona-1,3,5(10),6,8,11,13-heptaene
17-Methylgona-1,3,5,7,9,11,13-heptaene
3'-METHYL-1,2-CYCLOPENTENOPHENANTHRENE
549-38-2 [RN]
Gona-1(10),2,4,6,8,11,13-heptaene, 17-methyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Q5F3S821K0 [DBID]
UNII:Q5F3S821K0 [DBID]
BRN 2450288 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 406.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 63.3±0.8 kJ/mol
Flash Point: 192.0±14.5 °C
Index of Refraction: 1.688
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.66
ACD/BCF (pH 5.5): 11685.99
ACD/KOC (pH 5.5): 28393.81
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11685.99
ACD/KOC (pH 7.4): 28393.81
Polar Surface Area: 0 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 206.7±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-006  (Modified Grain method)
    Subcooled liquid VP: 3.05E-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):  0.01085
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015039 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-005  atm-m3/mole
   Group Method:   7.92E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.340E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -2.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.7035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0414
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3301
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.0131
     BioHC Half-Life (days)     : 1030.6823

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00407 Pa (3.05E-005 mm Hg)
  Log Koa (Koawin est  ): 8.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000738 
       Octanol/air (Koa) model:  0.000215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  0.0169 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.5525 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.116E+005
      Log Koc:  5.326 

 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 = 4.102 (BCF = 1.264e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      114.2  hours   (4.76 days)
    Half-Life from Model Lake :       1374  hours   (57.25 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           6.18         1000       
   Water     3.24            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  63.9            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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