ChemSpider 2D Image | (3beta,5xi,9xi,19alpha,20beta)-3-Hydroxyurs-12-en-28-oic acid | C30H48O3

(3β,5ξ,9ξ,19α,20β)-3-Hydroxyurs-12-en-28-oic acid

  • Molecular FormulaC30H48O3
  • Average mass456.700 Da
  • Monoisotopic mass456.360352 Da
  • ChemSpider ID17466660

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(3β,5ξ,9ξ,19α,20β)-3-Hydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,19α,20β)-3-Hydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,19α,20β)-3-hydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-hydroxy-, (3β,5ξ,9ξ,19α,20β)- [ACD/Index Name]
(1R,2S,4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-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

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±6.0 kJ/mol
    Flash Point: 304.7±26.6 °C
    Index of Refraction: 1.555
    Molar Refractivity: 133.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 9.01
    ACD/LogD (pH 5.5): 7.68
    ACD/BCF (pH 5.5): 250234.89
    ACD/KOC (pH 5.5): 142725.45
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 3951.90
    ACD/KOC (pH 7.4): 2254.03
    Polar Surface Area: 58 Å2
    Polarizability: 52.9±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 415.7±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-014  (Modified Grain method)
    MP  (exp database):  284 deg C
    Subcooled liquid VP: 2.58E-011 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):  0.001876
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058448 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.118E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1581
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6539  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2951
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9895
 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):  3.44E-009 Pa (2.58E-011 mm Hg)
  Log Koa (Koawin est  ): 15.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  872 
       Octanol/air (Koa) model:  516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.4820 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.007 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    :  2.913E+005
      Log Koc:  5.464 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.295E+006  hours   (5.397E+004 days)
    Half-Life from Model Lake : 1.413E+007  hours   (5.888E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00541         1.31         1000       
   Water     0.751           4.32e+003    1000       
   Soil      40.2            8.64e+003    1000       
   Sediment  59              3.89e+004    0          
     Persistence Time: 1.08e+004 hr

    Click to predict properties on the Chemicalize site


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