ChemSpider 2D Image | Norbornene | C7H10

Norbornene

  • Molecular FormulaC7H10
  • Average mass94.154 Da
  • Monoisotopic mass94.078247 Da
  • ChemSpider ID553615

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,4S)-Bicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
(1R,4S)-Bicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
(1R,4S)-Bicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
207-866-0 [EINECS]
2-Norbornene
2Q51FLS550
498-66-8 [RN]
Bicyclo[2.2.1]hept-2-ene [ACD/Index Name] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ene, (1R,4S)- [ACD/Index Name]
MFCD00082304 [MDL number]
More...

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

1098544 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 96.0±0.0 °C at 760 mmHg
Vapour Pressure: 50.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.2±0.8 kJ/mol
Flash Point: -15.0±0.0 °C
Index of Refraction: 1.520
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.82
ACD/KOC (pH 5.5): 1031.48
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.82
ACD/KOC (pH 7.4): 1031.48
Polar Surface Area: 0 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 98.5±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) =  2.85
    Log Kow (Exper. database match) =  3.24
       Exper. Ref:  Lodge,KB (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  109.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.9  (Modified Grain method)
    MP  (exp database):  45 deg C
    BP  (exp database):  96 deg C
    VP  (exp database):  3.92E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 61.8 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.32
       log Kow used: 3.24 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.074 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.552E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (exp database)
  Log Kaw used:  0.200  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.040
      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)    :   0.5285
   Biowin6 (MITI Non-Linear Model):   0.5781
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4079
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3789
     BioHC Half-Life (days)     :  23.9282

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.24E+003 Pa (61.8 mm Hg)
  Log Koa (Koawin est  ): 3.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-010 
       Octanol/air (Koa) model:  2.69E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-008 
       Mackay model           :  2.91E-008 
       Octanol/air (Koa) model:  2.15E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.1919 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.098 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 2.11E-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 = 1.795 (BCF = 62.34)
       log Kow used: 3.24 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.005  hours
    Half-Life from Model Lake :      92.33  hours   (3.847 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     4.35  percent
    Total to Air:               89.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.146           0.125        1000       
   Water     63.5            360          1000       
   Soil      34.7            720          1000       
   Sediment  1.68            3.24e+003    0          
     Persistence Time: 97.1 hr

Click to predict properties on the Chemicalize site


Advertisement