ChemSpider 2D Image | tormentic acid | C30H48O5

tormentic acid

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID65954
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2α,3β)-2,3,19-Trihydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β)-2,3,19-Trihydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2α,3β)-2,3,19-trihydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
tormentic acid
Urs-12-en-28-oic acid, 2,3,19-trihydroxy-, (2α,3β)- [ACD/Index Name]
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
(1R,2R,4AS,6AS,6BR,8AR,10R,11R,12AR,12BR,14BS)-1,10,11-TRIHYDROXY-1,2,6A,6B,9,9,12A-HEPTAMETHYL-2,3,4,5,6,7,8,8A,10,11,12,12B,13,14B-TETRADECAHYDROPICENE-4A-CARBOXYLIC ACID
[13850-16-3]
119725-19-8 [RN]
13850-16-3 [RN]
More...

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

AIDS071339 [DBID]
AIDS-071339 [DBID]
NSC720893 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.9±6.0 kJ/mol
Flash Point: 332.3±28.0 °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: 6.21
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 2289.95
ACD/KOC (pH 5.5): 4350.93
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 36.25
ACD/KOC (pH 7.4): 68.87
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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-017  (Modified Grain method)
    Subcooled liquid VP: 1.56E-014 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):  0.06447
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.512 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]:  4.718E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -10.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.558
      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)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0709
 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):  2.08E-012 Pa (1.56E-014 mm Hg)
  Log Koa (Koawin est  ): 15.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E+006 
       Octanol/air (Koa) model:  887 
   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 = 146.3011 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 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    :  2.191E+004
      Log Koc:  4.341 

 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: 5.28 (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:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.0082          1.19         1000       
   Water     3.43            4.32e+003    1000       
   Soil      66.1            8.64e+003    1000       
   Sediment  30.4            3.89e+004    0          
     Persistence Time: 6.54e+003 hr




                    

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