ChemSpider 2D Image | Zedoarondiol | C15H24O3

Zedoarondiol

  • Molecular FormulaC15H24O3
  • Average mass252.349 Da
  • Monoisotopic mass252.172546 Da
  • ChemSpider ID10251991

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S,3aR,4R,8aS)-1,4-Dihydroxy-7-isopropyliden-1,4-dimethyloctahydro-6(1H)-azulenon [German] [ACD/IUPAC Name]
(1S,3aR,4R,8aS)-1,4-Dihydroxy-7-isopropylidene-1,4-dimethyloctahydro-6(1H)-azulenone [ACD/IUPAC Name]
(1S,3aR,4R,8aS)-1,4-Dihydroxy-7-isopropylidène-1,4-diméthyloctahydro-6(1H)-azulénone [French] [ACD/IUPAC Name]
6(1H)-Azulenone, octahydro-1,4-dihydroxy-1,4-dimethyl-7-(1-methylethylidene)-, (1S,3aR,4R,8aS)- [ACD/Index Name]
Zedoarondiol
(3S,3As,8R,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
108887-68-9 [RN]
98644-24-7 [RN]
Isozedoarondiol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 396.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 74.8±6.0 kJ/mol
Flash Point: 207.9±24.4 °C
Index of Refraction: 1.529
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.89
ACD/KOC (pH 5.5): 396.12
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.89
ACD/KOC (pH 7.4): 396.12
Polar Surface Area: 58 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 227.6±3.0 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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-008  (Modified Grain method)
    Subcooled liquid VP: 8.73E-007 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):  210.9
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2598.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-010  atm-m3/mole
   Group Method:   6.89E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -7.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2664
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1948  (months      )
   Biowin4 (Primary Survey Model) :   3.1545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3198
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9437
 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):  0.000116 Pa (8.73E-007 mm Hg)
  Log Koa (Koawin est  ): 10.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  0.00571 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.673 
       Octanol/air (Koa) model:  0.314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.3706 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.136 (BCF = 13.69)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.691E+006  hours   (1.538E+005 days)
    Half-Life from Model Lake : 4.026E+007  hours   (1.678E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.00264         0.45         1000       
   Water     17.2            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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