ChemSpider 2D Image | 2-bornene | C10H16

2-bornene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID9652

More details:

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

1,7,7-Trimethyl-2-norbornene
1,7,7-Trimethylbicyclo(2.2.1)hept-2-ene
1,7,7-Trimethylbicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
1,7,7-Trimethylbicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
1,7,7-Triméthylbicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
2-bornene
2-Bornene (8CI)
Bicyclo[2.2.1]hept-2-ene, 1,7,7-trimethyl- [ACD/Index Name]
bornylene
BORNYLENE, (-)-
More...

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

F7WB27RKZC [DBID]
UNII:F7WB27RKZC [DBID]
NSC 193373 [DBID]
NSC193373 [DBID]
RDU5643I0Y [DBID]
V51C631NCM [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      932 (estimated with error: 39) NIST Spectra mainlib_3323, replib_160819, replib_193790

    • Retention Index (Normal Alkane):

      1508 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 464175; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 147.0±7.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.8±0.8 kJ/mol
Flash Point: 24.9±10.3 °C
Index of Refraction: 1.490
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 502.45
ACD/KOC (pH 5.5): 2985.68
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.45
ACD/KOC (pH 7.4): 2985.68
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 151.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.765  (Modified Grain method)
    MP  (exp database):  113 deg C
    BP  (exp database):  146 deg C
    Subcooled liquid VP: 5.64 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):  6.858
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  0.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3148
   Biowin2 (Non-Linear Model)     :   0.0853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5076
   Biowin6 (MITI Non-Linear Model):   0.4624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4187
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.3213
     BioHC Half-Life (days)     : 209.5601

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  752 Pa (5.64 mm Hg)
  Log Koa (Koawin est  ): 3.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E-009 
       Octanol/air (Koa) model:  9.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.44E-007 
       Mackay model           :  3.19E-007 
       Octanol/air (Koa) model:  7.84E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9127 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.142 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.32E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1120
      Log Koc:  3.049 

 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 = 2.515 (BCF = 327)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.0907 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.199  hours
    Half-Life from Model Lake :      110.9  hours   (4.623 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    22.83  percent
    Total to Air:               74.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            3.64         1000       
   Water     34.8            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  12.2            8.1e+003     0          
     Persistence Time: 224 hr

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