ChemSpider 2D Image | oleanolic aldehyde | C30H48O2

oleanolic aldehyde

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID8496519

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-3-Hydroxyolean-12-en-28-al [ACD/IUPAC Name]
(3β)-3-Hydroxyolean-12-en-28-al [German] [ACD/IUPAC Name]
(3β)-3-Hydroxyoléan-12-én-28-al [French] [ACD/IUPAC Name]
17020-22-3 [RN]
Olean-12-en-28-al, 3-hydroxy-, (3β)- [ACD/Index Name]
oleanolic aldehyde
3??-Hydroxyolean-12-en-28-al
3β-Hydroxyolean-12-en-28-al
3β-hydroxyolean-12-en-28-al
3β-Hydroxyolean-12-en-28-al

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

Density: 1.1±0.1 g/cm3
Boiling Point: 516.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 218.4±22.7 °C
Index of Refraction: 1.546
Molar Refractivity: 132.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.19
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1325538.00
ACD/LogD (pH 7.4): 8.72
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1325538.00
Polar Surface Area: 37 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 42.0±5.0 dyne/cm
Molar Volume: 417.8±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-012  (Modified Grain method)
    Subcooled liquid VP: 5.79E-010 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):  0.00146
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.856E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -5.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1225
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1348  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6173  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6354
   Biowin6 (MITI Non-Linear Model):   0.1147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5868
 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):  7.72E-008 Pa (5.79E-010 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.9 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.7708 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.639E+005
      Log Koc:  5.751 

 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 = 3.848 (BCF = 7053)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+004  hours   (426.9 days)
    Half-Life from Model Lake : 1.119E+005  hours   (4664 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00479         1.14         1000       
   Water     0.761           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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