ChemSpider 2D Image | Acetylursolic acid | C32H50O4

Acetylursolic acid

  • Molecular FormulaC32H50O4
  • Average mass498.737 Da
  • Monoisotopic mass498.370911 Da
  • ChemSpider ID4976966
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(3β)-3-(acetyloxy)urs-12-en-28-oic acid
(3β)-3-Acetoxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-Acetoxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acetylursolic acid
Acide (3β)-3-acétoxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
O-acetylursolic acid
Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3β)-
Urs-12-en-28-oic acid, 3-(acetyloxy)-, (3β)- [ACD/Index Name]
Ursolic acid acetate
(1S,2R,4AS,6AS,6BR,8AR,10S,12AR,12BR,14BS)-10-(ACETYLOXY)-1,2,6A,6B,9,9,12A-HEPTAMETHYL-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS070315 [DBID]
AIDS-070315 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 171.7±23.6 °C
Index of Refraction: 1.544
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 9.91
ACD/LogD (pH 5.5): 8.54
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 416134.84
ACD/LogD (pH 7.4): 6.74
ACD/BCF (pH 7.4): 17687.19
ACD/KOC (pH 7.4): 6568.53
Polar Surface Area: 64 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 43.6±5.0 dyne/cm
Molar Volume: 453.4±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) =  8.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-009 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):  4.333e-005
       log Kow used: 8.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.832E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.92  (KowWin est)
  Log Kaw used:  -5.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1627
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5412  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3530
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0300
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  79.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.8076 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.605E+006
      Log Koc:  6.416 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+004  hours   (866.2 days)
    Half-Life from Model Lake :  2.27E+005  hours   (9458 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       0.00554         1.35         1000       
   Water     0.74            4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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