ChemSpider 2D Image | Isocurcumenol | C15H22O2

Isocurcumenol

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID8574577

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,2S,5S,8R)-9-Isopropyliden-2-methyl-6-methylen-11-oxatricyclo[6.2.1.01,5]undecan-8-ol [German] [ACD/IUPAC Name]
(1S,2S,5S,8R)-9-Isopropylidene-2-methyl-6-methylene-11-oxatricyclo[6.2.1.01,5]undecan-8-ol [ACD/IUPAC Name]
(1S,2S,5S,8R)-9-Isopropylidène-2-méthyl-6-méthylène-11-oxatricyclo[6.2.1.01,5]undécan-8-ol [French] [ACD/IUPAC Name]
(3S,3aS,8aS)-3-methyl-8-methylidene-5-(propan-2-ylidene)octahydro-6H-3a,6-epoxyazulen-6-ol
24063-71-6 [RN]
6H-3a,6-Epoxyazulen-6-ol, octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-, (3S,3aS,6R,8aS)- [ACD/Index Name]
Isocurcumenol
(1S,2S,5S,8R)-2-methyl-6-methylene-9-(1-methylethylidene)-11-oxatricyclo[6.2.1.01,5]undecan-8-ol
3S-(3??,3a??,6??,8a??)-octahydro-3-methyl-8-methylene-5-(1-methylethylidene)-6H-3a,6-epoxyazulen-6-ol
isourecumenol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 351.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 69.0±6.0 kJ/mol
Flash Point: 147.9±22.1 °C
Index of Refraction: 1.546
Molar Refractivity: 67.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.98
ACD/KOC (pH 5.5): 864.82
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.98
ACD/KOC (pH 7.4): 864.81
Polar Surface Area: 29 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 39.0±5.0 dyne/cm
Molar Volume: 213.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-005  (Modified Grain method)
    Subcooled liquid VP: 7.11E-005 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):  55.64
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.926 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.479E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -5.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0792
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2484  (months      )
   Biowin4 (Primary Survey Model) :   3.1930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2691
   Biowin6 (MITI Non-Linear Model):   0.0603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8765
 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):  0.00948 Pa (7.11E-005 mm Hg)
  Log Koa (Koawin est  ): 9.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.000312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.0243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.8393 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    49.259373 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     33.501 Min
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  108.3
      Log Koc:  2.035 

 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 = 2.207 (BCF = 161.2)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7728  hours   (322 days)
    Half-Life from Model Lake : 8.443E+004  hours   (3518 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0116          0.401        1000       
   Water     13.9            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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