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ChemSpider 2D Image | 1,3,5-Cycloheptatriene, 7-(2,4,6-cycloheptatrien-1-ylidene)- | C14H12

1,3,5-Cycloheptatriene, 7-(2,4,6-cycloheptatrien-1-ylidene)-

  • Molecular FormulaC14H12
  • Average mass180.245 Da
  • Monoisotopic mass180.093903 Da
  • ChemSpider ID19984478

More details:





Date of deprecation: 12:52, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,5-Cycloheptatriene, 7-(2,4,6-cycloheptatrien-1-ylidene)-

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

Density: 1.1±0.0 g/cm3
Boiling Point: 334.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 55.5±0.0 kJ/mol
Flash Point: 129.5±0.0 °C
Index of Refraction: 1.616
Molar Refractivity: 59.8±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 476.45
ACD/KOC (pH 5.5): 2874.29
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 476.45
ACD/KOC (pH 7.4): 2874.29
Polar Surface Area: 0 Å2
Polarizability: 23.7±0.0 10-24cm3
Surface Tension: 42.8±0.0 dyne/cm
Molar Volume: 171.1±0.0 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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00765  (Modified Grain method)
    Subcooled liquid VP: 0.00825 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):  0.2635
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.886E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  0.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6617
   Biowin2 (Non-Linear Model)     :   0.6104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8008  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2502
   Biowin6 (MITI Non-Linear Model):   0.0882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0462
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4101
     BioHC Half-Life (days)     :   2.5710

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.1 Pa (0.00825 mm Hg)
  Log Koa (Koawin est  ): 5.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73E-006 
       Octanol/air (Koa) model:  3.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.85E-005 
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  3.05E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 361.3024 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.315 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.605000 E-17 cm3/molecule-sec
      Half-Life =     0.440 Days (at 7E11 mol/cm3)
      Half-Life =     10.558 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.126E+004
      Log Koc:  4.328 

 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 = 3.612 (BCF = 4088)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.0627 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.383  hours
    Half-Life from Model Lake :      127.7  hours   (5.319 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.06  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    65.30  percent
    Total to Air:               31.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0739          0.666        1000       
   Water     9.56            360          1000       
   Soil      53.8            720          1000       
   Sediment  36.5            3.24e+003    0          
     Persistence Time: 602 hr




                    

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