ChemSpider 2D Image | 7-Methylcycloheptatriene | C8H10

7-Methylcycloheptatriene

  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID121812

More details:






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

1,3,5-Cycloheptatriene, 7-methyl- [ACD/Index Name]
7-Methyl-1,3,5-cycloheptatrien [German] [ACD/IUPAC Name]
7-Methyl-1,3,5-cycloheptatriene [ACD/IUPAC Name]
7-Méthyl-1,3,5-cycloheptatriène [French] [ACD/IUPAC Name]
7-Methylcycloheptatriene
4281-04-3 [RN]
7-methylcyclohepta-1,3,5-triene

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

NSC138653 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 146.1±7.0 °C at 760 mmHg
Vapour Pressure: 6.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.7±0.8 kJ/mol
Flash Point: 21.9±13.0 °C
Index of Refraction: 1.489
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.54
ACD/KOC (pH 5.5): 833.70
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.54
ACD/KOC (pH 7.4): 833.70
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 124.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.58
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  172.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  0.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4463
   Biowin6 (MITI Non-Linear Model):   0.3827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3548
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.3803
     BioHC Half-Life (days)     :   2.4003

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  932 Pa (6.99 mm Hg)
  Log Koa (Koawin est  ): 2.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-009 
       Octanol/air (Koa) model:  1.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-007 
       Mackay model           :  2.58E-007 
       Octanol/air (Koa) model:  1.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.7473 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 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): 1.87E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  494.3
      Log Koc:  2.694 

 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 = 1.948 (BCF = 88.77)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.107 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.057  hours
    Half-Life from Model Lake :      97.93  hours   (4.08 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.74  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     6.24  percent
    Total to Air:               91.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            1.11         1000       
   Water     71.9            360          1000       
   Soil      23.8            720          1000       
   Sediment  2.83            3.24e+003    0          
     Persistence Time: 85.5 hr




                    

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