ChemSpider 2D Image | 7-Ethyl-1,3,5-cycloheptatriene | C9H12

7-Ethyl-1,3,5-cycloheptatriene

  • Molecular FormulaC9H12
  • Average mass120.192 Da
  • Monoisotopic mass120.093903 Da
  • ChemSpider ID487896

More details:

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

1,3,5-Cycloheptatriene, 7-ethyl- [ACD/Index Name]
7-Ethyl-1,3,5-cycloheptatrien [German] [ACD/IUPAC Name]
7-Ethyl-1,3,5-cycloheptatriene [ACD/IUPAC Name]
7-Éthyl-1,3,5-cycloheptatriène [French] [ACD/IUPAC Name]
7-Ethylcyclohepta-1,3,5-triene
17634-51-4 [RN]
7-Ethylcycloheptatriene

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

Density: 0.8±0.1 g/cm3
Boiling Point: 169.6±7.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.9±0.8 kJ/mol
Flash Point: 37.5±13.0 °C
Index of Refraction: 1.483
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.72
ACD/KOC (pH 5.5): 1206.69
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.72
ACD/KOC (pH 7.4): 1206.69
Polar Surface Area: 0 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 141.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.86  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.8
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  0.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6903
   Biowin2 (Non-Linear Model)     :   0.7862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9336  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4540
   Biowin6 (MITI Non-Linear Model):   0.3885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3808
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4467
     BioHC Half-Life (days)     :   2.7969

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  348 Pa (2.61 mm Hg)
  Log Koa (Koawin est  ): 3.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-009 
       Octanol/air (Koa) model:  3.62E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-007 
       Mackay model           :  6.9E-007 
       Octanol/air (Koa) model:  2.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3423 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 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): 5.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955
      Log Koc:  2.980 

 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 = 2.326 (BCF = 212)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.123  hours
    Half-Life from Model Lake :      104.2  hours   (4.341 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.41  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.51  percent
    Total to Air:               82.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            1.11         1000       
   Water     54.5            360          1000       
   Soil      38.4            720          1000       
   Sediment  5.97            3.24e+003    0          
     Persistence Time: 113 hr

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