ChemSpider 2D Image | 4-Isopropyl-7-methylenetricyclo[6.2.1.0~2,6~]undecane | C15H24

4-Isopropyl-7-methylenetricyclo[6.2.1.02,6]undecane

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID461631

More details:






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

4,7-Methanoazulene, decahydro-8-methylene-2-(1-methylethyl)- [ACD/Index Name]
4-Isopropyl-7-methylenetricyclo[6.2.1.02,6]undecane [ACD/IUPAC Name]
4-Isopropyl-7-méthylènetricyclo[6.2.1.02,6]undécane [French] [ACD/IUPAC Name]
4-Isopropyl-7-methylentricyclo[6.2.1.02,6]undecan [German] [ACD/IUPAC Name]
Vetivenene
β-vetivene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 270.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.8±0.8 kJ/mol
Flash Point: 115.0±5.8 °C
Index of Refraction: 1.505
Molar Refractivity: 64.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3205.25
ACD/KOC (pH 5.5): 11248.40
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3205.25
ACD/KOC (pH 7.4): 11248.40
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 31.0±5.0 dyne/cm
Molar Volume: 218.5±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0462  (Modified Grain method)
    Subcooled liquid VP: 0.0479 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):  0.1284
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.02488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.675E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  1.078  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.0551
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0388
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7353
     BioHC Half-Life (days)     :  54.3651

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.39 Pa (0.0479 mm Hg)
  Log Koa (Koawin est  ): 4.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-007 
       Octanol/air (Koa) model:  1.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.3307 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.851 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+004
      Log Koc:  4.433 

 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 = 3.784 (BCF = 6079)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  0.293 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.462  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.98  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    61.48  percent
    Total to Air:               37.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            3.19         1000       
   Water     4.87            900          1000       
   Soil      40.2            1.8e+003     1000       
   Sediment  54.8            8.1e+003     0          
     Persistence Time: 1.46e+003 hr




                    

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