ChemSpider 2D Image | isosteviol | C20H30O3

isosteviol

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID20473401

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(9ξ)-16-Oxobeyeran-18-oic acid [ACD/IUPAC Name]
27975-19-5 [RN]
Acide (9ξ)-16-oxobeyeran-18-oïque [French] [ACD/IUPAC Name]
isosteviol
(1R,4S,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
(1R,4S,5R,9S,13S)-5,9,13-Trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 455.6±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±6.0 kJ/mol
    Flash Point: 243.5±23.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 88.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 129.55
    ACD/KOC (pH 5.5): 640.62
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 2.05
    ACD/KOC (pH 7.4): 10.14
    Polar Surface Area: 54 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 276.5±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.66E-008  (Modified Grain method)
    Subcooled liquid VP: 3.05E-006 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):  3.585
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -7.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0607
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9868  (months      )
   Biowin4 (Primary Survey Model) :   3.1364  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5644
   Biowin6 (MITI Non-Linear Model):   0.2666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7999
 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):  0.000407 Pa (3.05E-006 mm Hg)
  Log Koa (Koawin est  ): 11.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00738 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.21 
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9058 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.770 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1971
      Log Koc:  3.295 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.12E+005  hours   (2.55E+004 days)
    Half-Life from Model Lake : 6.676E+006  hours   (2.782E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00967         9.54         1000       
   Water     7.92            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  7.3             1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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