ChemSpider 2D Image | 7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene | C15H24

7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID96423

More details:






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

7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen [German] [ACD/IUPAC Name]
7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene [ACD/IUPAC Name]
7-Isopropényl-1,4-diméthyl-1,2,3,4,5,6,7,8-octahydroazulène [French] [ACD/IUPAC Name]
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)- [ACD/Index Name]
1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene
7-Isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-, [1S-(1α,4α,7α)]-
a-Guaiene
Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1α,4α,7α)]-
Guaia-1(5),11-diene
guaiene
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 281.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.9±0.8 kJ/mol
Flash Point: 111.2±13.8 °C
Index of Refraction: 1.492
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11157.68
ACD/KOC (pH 5.5): 27468.96
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11157.68
ACD/KOC (pH 7.4): 27468.96
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 29.2±5.0 dyne/cm
Molar Volume: 228.5±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) =  6.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0245  (Modified Grain method)
    Subcooled liquid VP: 0.025 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):  0.03356
       log Kow used: 6.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 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)    :   0.2538
   Biowin6 (MITI Non-Linear Model):   0.0784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0314
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2930
     BioHC Half-Life (days)     :  19.6348

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.33 Pa (0.025 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-005 
       Mackay model           :  7.2E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.6669 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.955 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): 5.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.309 (BCF = 2.039e+004)
       log Kow used: 6.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.196 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.463  hours
    Half-Life from Model Lake :      135.8  hours   (5.659 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.89  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    75.18  percent
    Total to Air:               21.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0748          3.34         1000       
   Water     2.57            900          1000       
   Soil      32.7            1.8e+003     1000       
   Sediment  64.7            8.1e+003     0          
     Persistence Time: 2.49e+003 hr




                    

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