ChemSpider 2D Image | QJ9698500 | C15H26O

QJ9698500

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID82584

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(+)-b-Eudesmol
(2R,4aR,8aS)-Decahydro-8-methylene-α,α,4a-trimethyl-2-naphthylmethanol
?-eudesmol
1,2a,3,4,4a,5,6,7,8,8aa-Decahydro-a,a,4ab-trimethyl-8-methylene-2-naphthalenemethanol
2-[(2R,4aR,8aS)-4a-Methyl-8-methylendecahydro-2-naphthalinyl]-2-propanol [German] [ACD/IUPAC Name]
2-[(2R,4aR,8aS)-4a-Méthyl-8-méthylènedécahydro-2-naphtalényl]-2-propanol [French] [ACD/IUPAC Name]
2-[(2R,4aR,8aS)-4a-Methyl-8-methylenedecahydro-2-naphthalenyl]-2-propanol [ACD/IUPAC Name]
2-[(2R,4aR,8aS)-4a-Methyl-8-methylenedecahydronaphthalen-2-yl]propan-2-ol
2-[(2R,4aR,8aS)-4a-methyl-8-methylidenedecahydronaphthalen-2-yl]propan-2-ol
2-[(2R,4aR,8aS)-4a-methyl-8-methylidene-decahydronaphthalen-2-yl]propan-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5735560 [DBID]
17790_FLUKA [DBID]
C09664 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 301.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.9±6.0 kJ/mol
Flash Point: 108.6±15.6 °C
Index of Refraction: 1.499
Molar Refractivity: 68.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 876.98
ACD/KOC (pH 5.5): 4448.30
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 876.98
ACD/KOC (pH 7.4): 4448.30
Polar Surface Area: 20 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 33.9±5.0 dyne/cm
Molar Volume: 233.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000119  (Modified Grain method)
    Subcooled liquid VP: 0.00032 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):  7.289
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.613 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.777E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3427
   Biowin6 (MITI Non-Linear Model):   0.1394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8593
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 7.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  1.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.0015 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0431 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.710 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): 0.00406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1002
      Log Koc:  3.001 

 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 = 3.061 (BCF = 1151)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.45  hours   (1.56 days)
    Half-Life from Model Lake :      533.6  hours   (22.23 days)

 Removal In Wastewater Treatment:
    Total removal:              73.68  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.74  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           2.98         1000       
   Water     11.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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