ChemSpider 2D Image | 5H-Benzo[7]annulene | C11H10

5H-Benzo[7]annulene

  • Molecular FormulaC11H10
  • Average mass142.197 Da
  • Monoisotopic mass142.078247 Da
  • ChemSpider ID119857

More details:

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

264-08-4 [RN]
5H-Benzo[7]annulen [German] [ACD/IUPAC Name]
5H-Benzo[7]annulene [ACD/IUPAC Name]
5H-Benzo[7]annulène [French] [ACD/IUPAC Name]
5H-Benzo[a]cycloheptene
5H-Benzocycloheptene [ACD/Index Name]
1,2-benzotropilidene
2038514 [Beilstein]
264-09-5 [RN]
3,4-benzotropilidene
More...

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

CHEBI:37513 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1251 (estimated with error: 55) NIST Spectra mainlib_151559, replib_104256

    • Retention Index (Lee):

      220.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 264095; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 248.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.6±0.8 kJ/mol
Flash Point: 98.7±9.0 °C
Index of Refraction: 1.581
Molar Refractivity: 46.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.76
ACD/KOC (pH 5.5): 1608.57
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.76
ACD/KOC (pH 7.4): 1608.57
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 140.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0874  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.33
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.392E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -1.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7345
   Biowin2 (Non-Linear Model)     :   0.8273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8101  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2910
   Biowin6 (MITI Non-Linear Model):   0.2480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0385
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4787
     BioHC Half-Life (days)     :  30.1118

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11 Pa (0.0822 mm Hg)
  Log Koa (Koawin est  ): 5.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74E-007 
       Octanol/air (Koa) model:  3.14E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.89E-006 
       Mackay model           :  2.19E-005 
       Octanol/air (Koa) model:  2.51E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.4891 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 1.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 2.394 (BCF = 247.9)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.002 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.566  hours
    Half-Life from Model Lake :      117.1  hours   (4.878 days)

 Removal In Wastewater Treatment:
    Total removal:              58.19  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    25.47  percent
    Total to Air:               32.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0639          0.348        1000       
   Water     16.5            360          1000       
   Soil      81.3            720          1000       
   Sediment  2.19            3.24e+003    0          
     Persistence Time: 393 hr

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