ChemSpider 2D Image | 19,28-Epoxyoleanan-3-one | C30H48O2

19,28-Epoxyoleanan-3-one

  • Molecular FormulaC30H48O2
  • Average mass440.701 Da
  • Monoisotopic mass440.365417 Da
  • ChemSpider ID241942

More details:

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

19,28-Epoxyoleanan-3-on [German] [ACD/IUPAC Name]
19,28-Epoxyoleanan-3-one [ACD/IUPAC Name]
19,28-Époxyoléanan-3-one [French] [ACD/IUPAC Name]
Oleanan-3-one, 19,28-epoxy- [ACD/Index Name]
28282-22-6 [RN]
3-Oxoallobetulane
4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0<8,13>]tetracosan-10-one

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

BAS 01279949 [DBID]
NSC121367 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 173.2±16.2 °C
Index of Refraction: 1.541
Molar Refractivity: 130.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.67
ACD/BCF (pH 5.5): 397518.31
ACD/KOC (pH 5.5): 354480.63
ACD/LogD (pH 7.4): 7.67
ACD/BCF (pH 7.4): 397518.31
ACD/KOC (pH 7.4): 354480.63
Polar Surface Area: 26 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 40.7±5.0 dyne/cm
Molar Volume: 415.0±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) =  8.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-008  (Modified Grain method)
    Subcooled liquid VP: 6.7E-007 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):  6.449e-005
       log Kow used: 8.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016976 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.801E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.69  (KowWin est)
  Log Kaw used:  -4.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9064
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9214  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2593  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2080
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4983
 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):  8.93E-005 Pa (6.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0336 
       Octanol/air (Koa) model:  3.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.548 
       Mackay model           :  0.729 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4641 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.798E+005
      Log Koc:  5.991 

 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 = 2.493 (BCF = 311.2)
       log Kow used: 8.69 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1450  hours   (60.41 days)
    Half-Life from Model Lake : 1.599E+004  hours   (666.4 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0167          4.63         1000       
   Water     0.729           4.32e+003    1000       
   Soil      41.2            8.64e+003    1000       
   Sediment  58.1            3.89e+004    0          
     Persistence Time: 1.11e+004 hr

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