ChemSpider 2D Image | 3,3,5-Trimethylcyclohexene | C9H16

3,3,5-Trimethylcyclohexene

  • Molecular FormulaC9H16
  • Average mass124.223 Da
  • Monoisotopic mass124.125198 Da
  • ChemSpider ID71363

More details:

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

3,3,5-Trimethyl cyclohexene
3,3,5-Trimethylcyclohexen [German] [ACD/IUPAC Name]
3,3,5-Trimethylcyclohexene [ACD/IUPAC Name]
3,3,5-Triméthylcyclohexène [French] [ACD/IUPAC Name]
503-45-7 [RN]
Cyclohexene, 3,3,5-trimethyl- [ACD/Index Name]
3,3,5-Trimethyl-1-cyclohexene
3,3,5-TRIMETHYLCYCLOHEX-1-ENE
3,5, 5-Trimethyl-1-cyclohexene
3,5,5-TRIMETHYL CYCLOHEXENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 73959 [DBID]
NSC73959 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      897 (estimated with error: 39) NIST Spectra mainlib_34526, replib_114765

    • Retention Index (Normal Alkane):

      1049 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 503457; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84.) NIST Spectra nist ri
      1633 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 503457; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 135.1±7.0 °C at 760 mmHg
Vapour Pressure: 9.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.7±0.8 kJ/mol
Flash Point: 16.1±10.3 °C
Index of Refraction: 1.435
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.60
ACD/KOC (pH 5.5): 2269.89
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.60
ACD/KOC (pH 7.4): 2269.89
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 158.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.606
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.726 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  0.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.3826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7125  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5151  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.4495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0845
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0651
     BioHC Half-Life (days)     :  11.6175

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.11E+003 Pa (8.29 mm Hg)
  Log Koa (Koawin est  ): 3.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-009 
       Octanol/air (Koa) model:  6.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-008 
       Mackay model           :  2.17E-007 
       Octanol/air (Koa) model:  5.51E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.3987 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.057 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): 1.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636.9
      Log Koc:  2.804 

 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 = 2.572 (BCF = 373.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.155 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.142  hours
    Half-Life from Model Lake :      105.9  hours   (4.413 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.68  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:    25.26  percent
    Total to Air:               73.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            3.52         1000       
   Water     39.2            900          1000       
   Soil      42.3            1.8e+003     1000       
   Sediment  16.5            8.1e+003     0          
     Persistence Time: 199 hr

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