ChemSpider 2D Image | MFCD08544537 | C11H12

MFCD08544537

  • Molecular FormulaC11H12
  • Average mass144.213 Da
  • Monoisotopic mass144.093903 Da
  • ChemSpider ID506096

More details:

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

5H-Benzocycloheptene, 6,7-dihydro- [ACD/Index Name]
6,7-Dihydro-5H-benzo[7]annulen [German] [ACD/IUPAC Name]
6,7-Dihydro-5H-benzo[7]annulene [ACD/IUPAC Name]
6,7-Dihydro-5H-benzo[7]annulène [French] [ACD/IUPAC Name]
6,7-dihydro-5H-benzo[a]cycloheptene
7125-62-4 [RN]
MFCD08544537
1,2-Benzo-1,3-cycloheptadiene
6,7-DIHYDRO-5H-BENZOCYCLOHEPTENE
8,9-dihydro-7H-benzo[7]annulene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 240.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.8±0.8 kJ/mol
Flash Point: 93.5±7.6 °C
Index of Refraction: 1.555
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.27
ACD/KOC (pH 5.5): 2751.55
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.27
ACD/KOC (pH 7.4): 2751.55
Polar Surface Area: 0 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 147.3±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0992  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.49
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-003  atm-m3/mole
   Group Method:   6.29E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.659E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -0.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7336
   Biowin2 (Non-Linear Model)     :   0.8232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3121
   Biowin6 (MITI Non-Linear Model):   0.3205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0545
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6696
     BioHC Half-Life (days)     :  46.7253

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  12.4 Pa (0.093 mm Hg)
  Log Koa (Koawin est  ): 5.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-007 
       Octanol/air (Koa) model:  3.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.74E-006 
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  2.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6658 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.985 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): 1.4E-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 = 2.560 (BCF = 362.9)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.343  hours
    Half-Life from Model Lake :      126.3  hours   (5.261 days)

 Removal In Wastewater Treatment:
    Total removal:              51.25  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    38.19  percent
    Total to Air:               12.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.206           1.34         1000       
   Water     16.5            360          1000       
   Soil      79.8            720          1000       
   Sediment  3.47            3.24e+003    0          
     Persistence Time: 426 hr

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