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ChemSpider 2D Image | ineleganene | C20H32

ineleganene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID8930009
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R,2R,4S)-2-Isopropenyl-1-methyl-4-[(2Z)-6-methyl-2,6-heptadien-2-yl]-1-vinylcyclohexan [German] [ACD/IUPAC Name]
(1R,2R,4S)-2-Isopropenyl-1-methyl-4-[(2Z)-6-methyl-2,6-heptadien-2-yl]-1-vinylcyclohexane [ACD/IUPAC Name]
(1R,2R,4S)-2-Isopropényl-1-méthyl-4-[(2Z)-6-méthyl-2,6-heptadién-2-yl]-1-vinylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 4-[(1Z)-1,5-dimethyl-1,5-hexadien-1-yl]-1-ethenyl-1-methyl-2-(1-methylethenyl)-, (1R,2R,4S)- [ACD/Index Name]
ineleganene

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.6±0.8 kJ/mol
Flash Point: 152.5±21.3 °C
Index of Refraction: 1.506
Molar Refractivity: 92.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.66
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 352350.31
ACD/KOC (pH 5.5): 325160.53
ACD/LogD (pH 7.4): 7.60
ACD/BCF (pH 7.4): 352350.31
ACD/KOC (pH 7.4): 325160.53
Polar Surface Area: 0 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 312.7±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) =  9.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.453e-005
       log Kow used: 9.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.34  (KowWin est)
  Log Kaw used:  2.238  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4339
   Biowin2 (Non-Linear Model)     :   0.0702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2032
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6338
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1772
     BioHC Half-Life (days)     :  15.0382

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.215 Pa (0.00161 mm Hg)
  Log Koa (Koawin est  ): 7.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  3.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000505 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.9821 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.575001 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.209 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.691E+005
      Log Koc:  5.567 

 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 = 1.608 (BCF = 40.54)
       log Kow used: 9.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.23 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.685  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment:
    Total removal:              94.24  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.10  percent
    Total to Air:                1.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00608         0.392        1000       
   Water     1.91            900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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