ChemSpider 2D Image | Odorigenin | C23H34O4

Odorigenin

  • Molecular FormulaC23H34O4
  • Average mass374.514 Da
  • Monoisotopic mass374.245697 Da
  • ChemSpider ID83738

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5α)-3,14-Dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5α)-3,14-Dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5α)-3,14-Dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
207-373-0 [EINECS]
3b,14-Dihydroxy-5a-card-20(22)-enolide
466-09-1 [RN]
5α-Card-20(22)-enolide, 3β,14-dihydroxy-
Card-20(22)-enolide, 3,14-dihydroxy-, (3β,5α)-
Card-20(22)-enolide, 3,14-dihydroxy-, (3β,5α)- [ACD/Index Name]
Odorigenin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K9ZR7LI283 [DBID]
BRN 0095446 [DBID]
NSC 119993 [DBID]
UNII:K9ZR7LI283 [DBID]
UNII-K9ZR7LI283 [DBID]
ZINC04073972 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 549.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 95.3±6.0 kJ/mol
    Flash Point: 188.2±23.6 °C
    Index of Refraction: 1.591
    Molar Refractivity: 102.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.69
    ACD/BCF (pH 5.5): 65.58
    ACD/KOC (pH 5.5): 695.14
    ACD/LogD (pH 7.4): 2.69
    ACD/BCF (pH 7.4): 65.58
    ACD/KOC (pH 7.4): 695.14
    Polar Surface Area: 67 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 304.1±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) =  3.14
    Log Kow (Exper. database match) =  2.64
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-013  (Modified Grain method)
    MP  (exp database):  253 deg C
    Subcooled liquid VP: 5.38E-011 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):  24.46
       log Kow used: 2.64 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.566E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (exp database)
  Log Kaw used:  -7.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3504
   Biowin2 (Non-Linear Model)     :   0.0926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0353  (months      )
   Biowin4 (Primary Survey Model) :   3.2055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5722
   Biowin6 (MITI Non-Linear Model):   0.1354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0975
 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):  7.17E-009 Pa (5.38E-011 mm Hg)
  Log Koa (Koawin est  ): 10.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  418 
       Octanol/air (Koa) model:  0.0042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.0999 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.687 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1175
      Log Koc:  3.070 

 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 = 1.333 (BCF = 21.52)
       log Kow used: 2.64 (expkow database)

 Volatilization from Water:
    Henry LC:  6.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.813E+006  hours   (7.554E+004 days)
    Half-Life from Model Lake : 1.978E+007  hours   (8.24E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       0.0524          1.77         1000       
   Water     18.4            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.207           1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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