ChemSpider 2D Image | 11,1-Metheno-1H-cyclohepta(b)heptalene, 11a,12,13,13a-tetrahydro- | C18H16

11,1-Metheno-1H-cyclohepta(b)heptalene, 11a,12,13,13a-tetrahydro-

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID124740

More details:

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

1,11-Metheno-11H-cyclohepta[b]heptalene, 11a,12,13,13a-tetrahydro- [ACD/Index Name]
11,1-Metheno-1H-cyclohepta(b)heptalene, 11a,12,13,13a-tetrahydro-
11,1-Metheno-1H-cyclohepta[b]heptalene, 11a,12,13,13a-tetrahydro-
28255-97-2 [RN]
Tetracyclo[11.4.1.06,17.08,14]octadeca-1(18),2,4,6,8,10,12-heptaen [German] [ACD/IUPAC Name]
Tetracyclo[11.4.1.06,17.08,14]octadeca-1(18),2,4,6,8,10,12-heptaene [ACD/IUPAC Name]
Tétracyclo[11.4.1.06,17.08,14]octadéca-1(18),2,4,6,8,10,12-heptaène [French] [ACD/IUPAC Name]
11,1-Metheno-1H-cyclohepta[b]heptalene,11a,12,13,13a-tetrahydro-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 512.7±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 75.4±0.8 kJ/mol
Flash Point: 224.8±15.8 °C
Index of Refraction: 1.664
Molar Refractivity: 75.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1023.36
ACD/KOC (pH 5.5): 4967.98
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1023.36
ACD/KOC (pH 7.4): 4967.98
Polar Surface Area: 0 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 203.8±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000494 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):  0.07318
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.47E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.776E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6369
   Biowin2 (Non-Linear Model)     :   0.4279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1472
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0603
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7685
     BioHC Half-Life (days)     :  58.6768

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0659 Pa (0.000494 mm Hg)
  Log Koa (Koawin est  ): 5.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E-005 
       Octanol/air (Koa) model:  8.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00363 
       Octanol/air (Koa) model:  6.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 526.6425 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.623 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.430008 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     23.768 Min
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+005
      Log Koc:  5.364 

 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 = 3.871 (BCF = 7425)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0647 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.569  hours
    Half-Life from Model Lake :      144.9  hours   (6.039 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.48  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    72.47  percent
    Total to Air:               23.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00811         0.219        1000       
   Water     3.85            900          1000       
   Soil      44.2            1.8e+003     1000       
   Sediment  52              8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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