ChemSpider 2D Image | 7-Methylbicyclo[4.2.0]octa-1,3,5-triene | C9H10

7-Methylbicyclo[4.2.0]octa-1,3,5-triene

  • Molecular FormulaC9H10
  • Average mass118.176 Da
  • Monoisotopic mass118.078247 Da
  • ChemSpider ID500838

More details:

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

7-Methylbicyclo[4.2.0]octa-1,3,5-trien [German] [ACD/IUPAC Name]
7-Methylbicyclo[4.2.0]octa-1,3,5-triene [ACD/IUPAC Name]
7-Méthylbicyclo[4.2.0]octa-1,3,5-triène [French] [ACD/IUPAC Name]
Bicyclo[4.2.0]octa-1,3,5-triene, 7-methyl- [ACD/Index Name]
55337-80-9 [RN]
7-methylbicyclo[4.2.0]octa-1,3,5-triene (en)
8-METHYLBICYCLO[4.2.0]OCTA-1,3,5-TRIENE
AC1LB48Q
AG-K-89536
AGN-PC-0JT5V8
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 174.0±10.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 47.6±7.1 °C
Index of Refraction: 1.551
Molar Refractivity: 38.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.85
ACD/KOC (pH 5.5): 1327.04
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 161.85
ACD/KOC (pH 7.4): 1327.04
Polar Surface Area: 0 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 120.8±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  129
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-003  atm-m3/mole
   Group Method:   1.17E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -0.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8006
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3284
   Biowin6 (MITI Non-Linear Model):   0.4383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1716
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0135
     BioHC Half-Life (days)     : 103.1542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  175 Pa (1.31 mm Hg)
  Log Koa (Koawin est  ): 4.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-008 
       Octanol/air (Koa) model:  3.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-007 
       Mackay model           :  1.37E-006 
       Octanol/air (Koa) model:  3.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9875 E-12 cm3/molecule-sec
      Half-Life =     1.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  893
      Log Koc:  2.951 

 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 = 1.912 (BCF = 81.74)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.653  hours
    Half-Life from Model Lake :      109.2  hours   (4.55 days)

 Removal In Wastewater Treatment:
    Total removal:              38.70  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.97  percent
    Total to Air:               29.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.89            36.7         1000       
   Water     18.1            360          1000       
   Soil      76.4            720          1000       
   Sediment  0.643           3.24e+003    0          
     Persistence Time: 374 hr

Click to predict properties on the Chemicalize site


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