ChemSpider 2D Image | MFCD00062951 | C15H24

MFCD00062951

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID9270876

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(+)-AROMADENDRENE
(1aR,4aR,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylendecahydro-1H-cyclopropa[e]azulen [German] [ACD/IUPAC Name]
(1aR,4aR,7R,7aR,7bS)-1,1,7-Trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulene [ACD/IUPAC Name]
(1aR,4aR,7R,7aR,7bS)-1,1,7-Triméthyl-4-méthylènedécahydro-1H-cyclopropa[e]azulène [French] [ACD/IUPAC Name]
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidenedecahydro-1H-cyclopropa[e]azulene
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene
(1aR,4aR,7R,7aR,7bS)-1,1,7-trimethyl-4-methylidene-octahydro-1aH-cyclopropa[e]azulene
(1R,2S,8R,11R)-7-Methylene-3,3,11-trimethyltricyclo[6.3.0.02.4]undecane
10(14)-Aromadendrene
1H-Cycloprop[e]azulene, decahydro-1,1,7-trimethyl-4-methylene-, (1aR,4aR,7R,7aR,7bS)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2554306 [DBID]
11067_FLUKA [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.6±0.8 kJ/mol
Flash Point: 106.5±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: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 5.97
ACD/BCF (pH 5.5): 20346.39
ACD/KOC (pH 5.5): 42228.12
ACD/LogD (pH 7.4): 5.97
ACD/BCF (pH 7.4): 20346.39
ACD/KOC (pH 7.4): 42228.12
Polar Surface Area: 0 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 30.7±5.0 dyne/cm
Molar Volume: 218.3±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0395  (Modified Grain method)
    Subcooled liquid VP: 0.0577 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):  0.07057
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022729 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]:  1.505E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  1.078  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.052
      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)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1667
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6704
     BioHC Half-Life (days)     : 468.1746

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.69 Pa (0.0577 mm Hg)
  Log Koa (Koawin est  ): 5.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-007 
       Octanol/air (Koa) model:  2.77E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-005 
       Mackay model           :  3.12E-005 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4841 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 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): 2.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303E+004
      Log Koc:  4.362 

 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 = 4.018 (BCF = 1.043e+004)
       log Kow used: 6.13 (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:              98.49  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    65.56  percent
    Total to Air:               32.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.119           3.48         1000       
   Water     3.47            900          1000       
   Soil      36              1.8e+003     1000       
   Sediment  60.4            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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