ChemSpider 2D Image | Rotundic acid | C30H48O5

Rotundic acid

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID10282534
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3β)-3,19,23-Trihydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3,19,23-Trihydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
20137-37-5 [RN]
Acide (3β)-3,19,23-trihydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Rotundic acid
Urs-12-en-28-oic acid, 3,19,23-trihydroxy-, (3β)- [ACD/Index Name]
(1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(1R,2R,4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a(2H)-carboxylic acid
(3β,4α)-3,19,23-Trihydroxyurs-12-en-28-oic acid
[20137-37-5] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 622.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 105.8±6.0 kJ/mol
    Flash Point: 344.5±28.0 °C
    Index of Refraction: 1.581
    Molar Refractivity: 136.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 1405.89
    ACD/KOC (pH 5.5): 3082.80
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 22.23
    ACD/KOC (pH 7.4): 48.75
    Polar Surface Area: 98 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 53.5±5.0 dyne/cm
    Molar Volume: 410.0±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) =  5.36
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  599.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  259.15  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.47E-017  (Modified Grain method)
        Subcooled liquid VP: 8.93E-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):  0.05579
           log Kow used: 5.36 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  54.21 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 :   1.29E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.847E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.36  (KowWin est)
      Log Kaw used:  -10.278  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.638
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1985
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.5310  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8665  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4652
       Biowin6 (MITI Non-Linear Model):   0.0182
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.1248
     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):  1.19E-012 Pa (8.93E-015 mm Hg)
      Log Koa (Koawin est  ): 15.638
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.52E+006 
           Octanol/air (Koa) model:  1.07E+003 
       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 = 141.2952 E-12 cm3/molecule-sec
          Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.908 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    :  2.632E+004
          Log Koc:  4.420 
    
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.36 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.003E+009  hours   (4.181E+007 days)
        Half-Life from Model Lake : 1.095E+010  hours   (4.561E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:              86.24  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    85.51  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       0.00806         1.22         1000       
       Water     3.17            4.32e+003    1000       
       Soil      63.6            8.64e+003    1000       
       Sediment  33.2            3.89e+004    0          
         Persistence Time: 6.8e+003 hr
    
    
    
    
                        

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