ChemSpider 2D Image | (-)-Daucol | C15H26O2

(-)-Daucol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID16735763

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

(-)-Daucol
(1R,7S,8R)-2-Isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol [ACD/IUPAC Name]
(1R,7S,8R)-2-Isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.01,5]undecan-7-ol [German] [ACD/IUPAC Name]
(1R,7S,8R)-2-Isopropyl-5,8-diméthyl-11-oxatricyclo[6.2.1.01,5]undécan-7-ol [French] [ACD/IUPAC Name]
(3aR,6R,7S)-6,8a-dimethyl-3-(propan-2-yl)octahydro-1H-3a,6-epoxyazulen-7-ol
1H-3a,6-Epoxyazulen-7-ol, octahydro-6,8a-dimethyl-3-(1-methylethyl)-, (3aR,6R,7S)- [ACD/Index Name]
2,3,4,5,6,7a,8,8a-Octahydro-3-isopropyl-6,8a-dimethyl-1H-3a,6-epoxyazulen-7-ol
887-08-1 [RN]
Daucol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.5±6.0 kJ/mol
Flash Point: 102.3±12.7 °C
Index of Refraction: 1.518
Molar Refractivity: 68.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.81
ACD/KOC (pH 5.5): 681.62
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.81
ACD/KOC (pH 7.4): 681.62
Polar Surface Area: 29 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 226.5±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  54.57
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-008  atm-m3/mole
   Group Method:   2.34E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -6.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1068
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1851  (months      )
   Biowin4 (Primary Survey Model) :   3.1618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4993
   Biowin6 (MITI Non-Linear Model):   0.2683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0044
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.0019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5729 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.8
      Log Koc:  2.004 

 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 = 2.190 (BCF = 154.9)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.089E+004  hours   (2121 days)
    Half-Life from Model Lake : 5.553E+005  hours   (2.314E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.052           5.08         1000       
   Water     10.7            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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