ChemSpider 2D Image | 17-Hydroxy-16-oxobeyeran-18-al | C20H30O3

17-Hydroxy-16-oxobeyeran-18-al

  • Molecular FormulaC20H30O3
  • Average mass318.450 Da
  • Monoisotopic mass318.219482 Da
  • ChemSpider ID9567889

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-16-oxobeyeran-18-al [ACD/IUPAC Name]
17-Hydroxy-16-oxobeyeran-18-al [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 454.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±6.0 kJ/mol
Flash Point: 242.5±21.1 °C
Index of Refraction: 1.553
Molar Refractivity: 88.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 121.68
ACD/KOC (pH 5.5): 1081.93
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 121.68
ACD/KOC (pH 7.4): 1081.93
Polar Surface Area: 54 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 276.7±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 4.46E-008 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):  34.72
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.472E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -9.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3104
   Biowin2 (Non-Linear Model)     :   0.3633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8067  (months      )
   Biowin4 (Primary Survey Model) :   3.0784  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9781
   Biowin6 (MITI Non-Linear Model):   0.8638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7718
 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):  5.95E-006 Pa (4.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8483 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.7
      Log Koc:  2.421 

 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 = 1.960 (BCF = 91.18)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+008  hours   (7.416E+006 days)
    Half-Life from Model Lake : 1.942E+009  hours   (8.091E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000701        3.73         1000       
   Water     9.33            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.708           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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