ChemSpider 2D Image | Bicyclo[6.1.0]nona-2,4,6-triene | C9H10

Bicyclo[6.1.0]nona-2,4,6-triene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID4575707
  • Double-bond stereo - Double-bond stereo


More details:






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

Bicyclo[6.1.0]nona-2,4,6-trien [German] [ACD/IUPAC Name]
Bicyclo[6.1.0]nona-2,4,6-triene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[6.1.0]nona-2,4,6-triène [French] [ACD/IUPAC Name]
18012-46-9 [RN]
696-76-4 [RN]
BICYCLO[6.1.0]NONA-2,4,6-TRIENE, CIS-
trans Bicyclo[6.1.0]nona-2,4,6-triene
trans-Bicyclo(6.1.0)nona-2,4,6-triene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 181.1±7.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.0±0.8 kJ/mol
Flash Point: 40.1±13.0 °C
Index of Refraction: 1.549
Molar Refractivity: 38.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.26
ACD/KOC (pH 5.5): 968.67
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.26
ACD/KOC (pH 7.4): 968.67
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 120.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.77
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.195E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  0.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4423
   Biowin6 (MITI Non-Linear Model):   0.3236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3538
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1748
     BioHC Half-Life (days)     :  14.9561

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  323 Pa (2.42 mm Hg)
  Log Koa (Koawin est  ): 3.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E-009 
       Octanol/air (Koa) model:  5.28E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.36E-007 
       Mackay model           :  7.44E-007 
       Octanol/air (Koa) model:  4.23E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.7857 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.760 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 5.4E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 2.183 (BCF = 152.5)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.0624 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.12  hours
    Half-Life from Model Lake :      103.4  hours   (4.307 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.36  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:    11.28  percent
    Total to Air:               85.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.959           1.12         1000       
   Water     48.5            360          1000       
   Soil      47              720          1000       
   Sediment  3.54            3.24e+003    0          
     Persistence Time: 127 hr




                    

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