Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | Methyl (2alpha,3alpha)-2,3-dihydroxyursa-12,20(30)-dien-28-oate | C31H48O4

Methyl (2α,3α)-2,3-dihydroxyursa-12,20(30)-dien-28-oate

  • Molecular FormulaC31H48O4
  • Average mass484.710 Da
  • Monoisotopic mass484.355255 Da
  • ChemSpider ID10277044

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Date of deprecation: 11:05, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 1.1±0.0 g/cm3
Boiling Point: 550.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 95.4±0.0 kJ/mol
Flash Point: 167.2±0.0 °C
Index of Refraction: 1.557
Molar Refractivity: 139.4±0.0 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.52
ACD/LogD (pH 5.5): 8.52
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1026534.44
ACD/LogD (pH 7.4): 8.52
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1026534.44
Polar Surface Area: 67 Å2
Polarizability: 55.3±0.0 10-24cm3
Surface Tension: 45.2±0.0 dyne/cm
Molar Volume: 432.9±0.0 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) =  7.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-014  (Modified Grain method)
    Subcooled liquid VP: 5.81E-012 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):  0.0008279
       log Kow used: 7.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18888 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.95E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.005E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.07  (KowWin est)
  Log Kaw used:  -6.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0888
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5275  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5281
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8987
 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):  7.75E-010 Pa (5.81E-012 mm Hg)
  Log Koa (Koawin est  ): 13.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E+003 
       Octanol/air (Koa) model:  7.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.6638 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.699 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 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    :  7.793E+004
      Log Koc:  4.892 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.529E-007  L/mol-sec
  Kb Half-Life at pH 8: 8.683E+004  years  
  Kb Half-Life at pH 7: 8.683E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.719 (BCF = 5.236e+004)
       log Kow used: 7.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.95E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+005  hours   (5398 days)
    Half-Life from Model Lake : 1.413E+006  hours   (5.89E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00419         0.973        1000       
   Water     0.825           4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

Click to predict properties on the Chemicalize site


Advertisement