ChemSpider 2D Image | 3H-Cyclopenta[a]naphthalene | C13H10

3H-Cyclopenta[a]naphthalene

  • Molecular FormulaC13H10
  • Average mass166.219 Da
  • Monoisotopic mass166.078247 Da
  • ChemSpider ID9280857

More details:

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

3H-Benz[e]indene [ACD/Index Name]
3H-Cyclopenta[a]naphtalène [French] [ACD/IUPAC Name]
3H-Cyclopenta[a]naphthalene [ACD/IUPAC Name]
3H-Cyclopenta[a]naphthalin [German] [ACD/IUPAC Name]
232-55-3 [RN]
3H-BENZO[E]INDENE
MFCD06797439

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.1±0.8 kJ/mol
Flash Point: 147.5±11.7 °C
Index of Refraction: 1.692
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 878.77
ACD/KOC (pH 5.5): 4454.78
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 878.77
ACD/KOC (pH 7.4): 4454.78
Polar Surface Area: 0 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 145.9±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00299 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):  10.61
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -2.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7231
   Biowin2 (Non-Linear Model)     :   0.7730
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2236
   Biowin6 (MITI Non-Linear Model):   0.1652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0053
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6646
     BioHC Half-Life (days)     :  46.1907

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.399 Pa (0.00299 mm Hg)
  Log Koa (Koawin est  ): 6.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.53E-006 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000272 
       Mackay model           :  0.000602 
       Octanol/air (Koa) model:  8.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.3310 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.390 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000437 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.709 (BCF = 511.7)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.000155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.186  hours
    Half-Life from Model Lake :      175.6  hours   (7.316 days)

 Removal In Wastewater Treatment:
    Total removal:              54.53  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.76  percent
    Total to Air:                3.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.15            1.17         1000       
   Water     18.4            360          1000       
   Soil      75.4            720          1000       
   Sediment  6.04            3.24e+003    0          
     Persistence Time: 458 hr

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