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ChemSpider 2D Image | Bicyclo(2.2.1)heptene | C7H10

Bicyclo(2.2.1)heptene

  • Molecular FormulaC7H10
  • Average mass94.154 Da
  • Monoisotopic mass94.078247 Da
  • ChemSpider ID10606238

More details:





Date of deprecation: 10:28, May 24, 2017
Reason for deprecation: Deprecate record: looks like this is a result of a name-to-structure conversion , the double bond at the bridgehead is hightly strained/unlikely

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)heptene
Bicyclo[2.2.1]hept-1-en [German] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-1-ene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-1-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]heptene
1-Norbornene
207-866-0 [EINECS]
21810-44-6 [RN]
25038-76-0 [RN]
498-66-8 [RN]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 129.8±7.0 °C at 760 mmHg
Vapour Pressure: 12.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.2±0.8 kJ/mol
Flash Point: 8.9±13.0 °C
Index of Refraction: 1.511
Molar Refractivity: 30.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 120.18
ACD/KOC (pH 5.5): 1072.42
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 120.18
ACD/KOC (pH 7.4): 1072.42
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 29.3±5.0 dyne/cm
Molar Volume: 100.2±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  114.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  23.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  100.6
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-002  atm-m3/mole
   Group Method:   1.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.919E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  0.272  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7027
   Biowin2 (Non-Linear Model)     :   0.8418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9911  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5296
   Biowin6 (MITI Non-Linear Model):   0.6576
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3220
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4471
     BioHC Half-Life (days)     :  27.9963

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.97E+003 Pa (22.3 mm Hg)
  Log Koa (Koawin est  ): 2.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-009 
       Octanol/air (Koa) model:  1.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-008 
       Mackay model           :  8.07E-008 
       Octanol/air (Koa) model:  1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.2241 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.407 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.86E-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 = 1.595 (BCF = 39.31)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.0458 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.003  hours
    Half-Life from Model Lake :       92.3  hours   (3.846 days)

 Removal In Wastewater Treatment:
    Total removal:              94.75  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.58  percent
    Total to Air:               92.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.746           0.521        1000       
   Water     76.8            360          1000       
   Soil      21.3            720          1000       
   Sediment  1.24            3.24e+003    0          
     Persistence Time: 80.3 hr




                    

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