ChemSpider 2D Image | 7b-Methyl-7bH-cyclopent(cd)indene | C12H10

7b-Methyl-7bH-cyclopent(cd)indene

  • Molecular FormulaC12H10
  • Average mass154.208 Da
  • Monoisotopic mass154.078247 Da
  • ChemSpider ID127842

More details:






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

7bH-Cyclopent[cd]indene, 7b-methyl- [ACD/Index Name]
7b-Methyl-7bH-cyclopent(cd)indene
7b-Methyl-7bH-cyclopent[cd]indene
7b-Methyl-7bH-cyclopenta[cd]inden [German] [ACD/IUPAC Name]
7b-Methyl-7bH-cyclopenta[cd]indene [ACD/IUPAC Name]
7b-Méthyl-7bH-cyclopenta[cd]indène [French] [ACD/IUPAC Name]
79644-47-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 360.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.3±0.8 kJ/mol
Flash Point: 134.7±13.6 °C
Index of Refraction: 1.656
Molar Refractivity: 50.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.03
ACD/KOC (pH 5.5): 1084.20
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.03
ACD/KOC (pH 7.4): 1084.20
Polar Surface Area: 0 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 40.2±5.0 dyne/cm
Molar Volume: 137.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0999  (Modified Grain method)
    Subcooled liquid VP: 0.128 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):  5.512
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8108 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.678E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  0.257  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3647
   Biowin6 (MITI Non-Linear Model):   0.2128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0924
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1910
     BioHC Half-Life (days)     : 155.2255

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.1 Pa (0.128 mm Hg)
  Log Koa (Koawin est  ): 3.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  2.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-006 
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  1.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.5025 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.818 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.795000 E-17 cm3/molecule-sec
      Half-Life =     0.638 Days (at 7E11 mol/cm3)
      Half-Life =     15.323 Hrs
   Fraction sorbed to airborne particulates (phi): 1.02E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5196
      Log Koc:  3.716 

 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 = 2.531 (BCF = 339.4)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.0442 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.284  hours
    Half-Life from Model Lake :      118.1  hours   (4.922 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    24.42  percent
    Total to Air:               71.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.247           0.725        1000       
   Water     24              900          1000       
   Soil      66.7            1.8e+003     1000       
   Sediment  9.04            8.1e+003     0          
     Persistence Time: 325 hr




                    

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