ChemSpider 2D Image | 16-Oxobeyeran-18-oic acid | C20H30O3

16-Oxobeyeran-18-oic acid

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID278167

More details:

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

16-Oxobeyeran-18-oic acid [ACD/IUPAC Name]
Acide 16-oxobeyeran-18-oïque [French] [ACD/IUPAC Name]
27975-19-5 [RN]
4,9,11b-trimethyl-8-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalene-4-carboxylic acid
isosteviol

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

BAS 01237121 [DBID]
NSC231875 [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: 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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.05E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-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):  0.9096
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8077 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 :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.708E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -7.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0603
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9891  (months      )
   Biowin4 (Primary Survey Model) :   3.1379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5378
   Biowin6 (MITI Non-Linear Model):   0.2358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9459
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 12.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  0.684 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.9827 E-12 cm3/molecule-sec
      Half-Life =     0.428 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.303 (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 = 0.750 (BCF = 5.623)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.037E+005  hours   (3.349E+004 days)
    Half-Life from Model Lake : 8.768E+006  hours   (3.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       0.00624         10.3         1000       
   Water     5.54            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 3.66e+003 hr

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