ChemSpider 2D Image | (5xi,16alpha,18alpha,21beta,22alpha)-16,21,22,28-Tetrahydroxyolean-12-en-3-one | C30H48O5

(5ξ,16α,18α,21β,22α)-16,21,22,28-Tetrahydroxyolean-12-en-3-one

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID4957137
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(5ξ,16α,18α,21β,22α)-16,21,22,28-Tetrahydroxyolean-12-en-3-on [German] [ACD/IUPAC Name]
(5ξ,16α,18α,21β,22α)-16,21,22,28-Tetrahydroxyolean-12-en-3-one [ACD/IUPAC Name]
(5ξ,16α,18α,21β,22α)-16,21,22,28-Tétrahydroxyoléan-12-én-3-one [French] [ACD/IUPAC Name]
Olean-12-en-3-one, 16,21,22,28-tetrahydroxy-, (5ξ,16α,18α,21β,22α)- [ACD/Index Name]
(6AR,6BS,8R,8AR,9R,10R,12AR,14AR,14BR)-8,9,10-TRIHYDROXY-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,14,14A,14B-ICOSAHYDROPICEN-3-ONE
(6AR,6BS,8R,8AR,9R,10R,12AR,14AR,14BR)-8,9,10-TRIHYDROXY-8A-(HYDROXYMETHYL)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-2,4A,5,6,7,8,9,10,12,12A,14,14A-DODECAHYDRO-1H-PICEN-3-ONE
64285-74-1 [RN]
Bemeuxin
Olean-12-en-3-one, 16,21,22,28-tetrahydroxy-, (16α,21β,22α)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 596.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.0±6.0 kJ/mol
Flash Point: 328.8±26.6 °C
Index of Refraction: 1.580
Molar Refractivity: 136.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4890.21
ACD/KOC (pH 5.5): 15219.95
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4890.20
ACD/KOC (pH 7.4): 15219.95
Polar Surface Area: 98 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 52.8±5.0 dyne/cm
Molar Volume: 410.6±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-017  (Modified Grain method)
    Subcooled liquid VP: 6.71E-015 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):  0.3203
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1054.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.533E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0531
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4639  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7176  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6974
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2381
 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):  8.95E-013 Pa (6.71E-015 mm Hg)
  Log Koa (Koawin est  ): 13.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+006 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.3306 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.832 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.316E+004
      Log Koc:  4.864 

 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 = 2.385 (BCF = 242.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.02E+008  hours   (1.675E+007 days)
    Half-Life from Model Lake : 4.385E+009  hours   (1.827E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.0112          1.15         1000       
   Water     6.36            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  2.8             3.89e+004    0          
     Persistence Time: 4.62e+003 hr




                    

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