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ChemSpider 2D Image | Norbornadiene | C7H8

Norbornadiene

  • Molecular FormulaC7H8
  • Average mass92.138 Da
  • Monoisotopic mass92.062599 Da
  • ChemSpider ID11351244

More details:

Date of deprecation: 13:12, May 13, 2015
Reason for deprecation: Deprecate record: Unlikely strained structure with double bonds at bridge head - most likely a name-to-structure error.

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)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Bicyclo(2.2.1)heptadiene
Bicyclo[2.2.1]hepta-1,3-dien [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hepta-1,3-diene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.1]hepta-1,3-diène [French] [ACD/IUPAC Name]
Norbornadiene [Wiki]
121-46-0 [RN]
204-472-0 [EINECS]
norborna-diene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 164.1±7.0 °C at 760 mmHg
Vapour Pressure: 2.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.4±0.8 kJ/mol
Flash Point: 24.3±13.0 °C
Index of Refraction: 1.554
Molar Refractivity: 29.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 74.07
ACD/KOC (pH 5.5): 758.41
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 74.07
ACD/KOC (pH 7.4): 758.41
Polar Surface Area: 0 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 31.0±5.0 dyne/cm
Molar Volume: 92.8±5.0 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  122.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  17.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  120.4
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  579.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-002  atm-m3/mole
   Group Method:   2.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.722E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  0.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.8456
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7148  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5096
   Biowin6 (MITI Non-Linear Model):   0.6530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3290
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3245
     BioHC Half-Life (days)     :  21.1095

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.13E+003 Pa (16 mm Hg)
  Log Koa (Koawin est  ): 2.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-009 
       Octanol/air (Koa) model:  6.78E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.08E-008 
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  5.42E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.8531 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.410 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1000.000000 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.650 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  286.9
      Log Koc:  2.458 

 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 = 1.529 (BCF = 33.79)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.175  hours
    Half-Life from Model Lake :      93.31  hours   (3.888 days)

 Removal In Wastewater Treatment:
    Total removal:              54.89  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.30  percent
    Total to Air:               51.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0131          0.0268       1000       
   Water     32.2            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.439           3.24e+003    0          
     Persistence Time: 200 hr

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