ChemSpider 2D Image | Daucene | C15H24

Daucene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID154759

More details:

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

16661-00-0 [RN]
3-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulen [German] [ACD/IUPAC Name]
3-Isopropyl-6,8a-dimethyl-1,2,4,5,8,8a-hexahydroazulene [ACD/IUPAC Name]
3-Isopropyl-6,8a-diméthyl-1,2,4,5,8,8a-hexahydroazulène [French] [ACD/IUPAC Name]
Azulene, 2,3,3a,4,7,8-hexahydro-3a,6-dimethyl-1-(1-methylethyl)- [ACD/Index Name]
Daucene
1,2,4,5,8,8a-Hexahydro-6,8a-dimethyl-3-isopropylazulene
1-isopropyl-3a,6-dimethyl-3,4,7,8-tetrahydro-2H-azulene
6,8a-dimethyl-3-(propan-2-yl)-1,2,4,5,8,8a-hexahydroazulene
AZULENE,2,3,3A,4,7,8-HEXAHYDRO-3A,6-DIMETHYL-1-(1-METHYLETHYL)-
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 276.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.4±0.8 kJ/mol
Flash Point: 108.8±15.2 °C
Index of Refraction: 1.501
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8867.05
ACD/KOC (pH 5.5): 23302.91
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8867.05
ACD/KOC (pH 7.4): 23302.91
Polar Surface Area: 0 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 30.4±5.0 dyne/cm
Molar Volume: 225.7±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0174  (Modified Grain method)
    Subcooled liquid VP: 0.0286 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):  0.04532
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.032E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  1.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.1657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2276
   Biowin6 (MITI Non-Linear Model):   0.1436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6559
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.0866
     BioHC Half-Life (days)     : 122.0764

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.81 Pa (0.0286 mm Hg)
  Log Koa (Koawin est  ): 4.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-007 
       Octanol/air (Koa) model:  1.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.84E-005 
       Mackay model           :  6.29E-005 
       Octanol/air (Koa) model:  1.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.5639 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.059372 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.123 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.291E+004
      Log Koc:  4.360 

 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 = 4.192 (BCF = 1.555e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.962 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.46  hours
    Half-Life from Model Lake :      135.8  hours   (5.658 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.23  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    63.00  percent
    Total to Air:               35.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00842         0.244        1000       
   Water     3.12            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 2.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement