ChemSpider 2D Image | IN00241 | C30H50O


  • Molecular FormulaC30H50O
  • Average mass426.717 Da
  • Monoisotopic mass426.386169 Da
  • ChemSpider ID65935
  • defined stereocentres - 10 of 10 defined stereocentres

More details:

Featured data source

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

(3β)-Urs-12-en-3-ol [ACD/IUPAC Name]
(3β)-Urs-12-en-3-ol [German] [ACD/IUPAC Name]
(3β)-Urs-12-én-3-ol [French] [ACD/IUPAC Name]
211-352-1 [EINECS]

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

1916550 [DBID]
53017_FLUKA [DBID]
AIDS070313 [DBID]
AIDS-070313 [DBID]
C08615 [DBID]
NSC 114787 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3<stereo>beta</stereo> position is substituted by a hydroxy group. ChEBI CHEBI:10213
      A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. ChEBI, CHEBI:10213
    • Compound Source:

      alpha-amyrin + 3 NADPH + 3 oxygen + 3 H+ -> ursolate + 3 NADP+ + 4 H2O PlantCyc CPD-8250
      alpha-amyrin biosynthesis PlantCyc CPD-8250
      Amaranthus hypochondriacus PlantCyc CPD-8250
      Anacardium occidentale PlantCyc CPD-8250
      Aquilegia coerulea PlantCyc CPD-8250
      Arabidopsis halleri PlantCyc CPD-8250
      Arabidopsis lyrata PlantCyc CPD-8250
      Arabidopsis thaliana col PlantCyc CPD-8250
      Beta vulgaris subsp. vulgaris PlantCyc CPD-8250
      Boechera stricta PlantCyc CPD-8250
      Brachypodium distachyon PlantCyc CPD-8250
      Brassica napus PlantCyc CPD-8250
      Brassica oleracea var. capitata PlantCyc CPD-8250
      Brassica oleracea var. oleracea PlantCyc CPD-8250
      Brassica rapa FPsc PlantCyc CPD-8250
      Brassica rapa subsp. pekinensis PlantCyc CPD-8250
      Calotropis gigantea PlantCyc CPD-8250
      Camptotheca acuminata PlantCyc CPD-8250
      Cannabis sativa PlantCyc CPD-8250
      Capsella grandiflora PlantCyc CPD-8250
      Capsella rubella PlantCyc CPD-8250
      Capsicum annuum PlantCyc CPD-8250
      Carica papaya PlantCyc CPD-8250
      Catharanthus roseus PlantCyc CPD-8250
      Chenopodium quinoa PlantCyc CPD-8250
      Chrysophyllum marginatum (Sapotaceae), Qualea grandiflora (Vochysiaceae), Alibertia macrophylla (Rubiaceae) Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]
      Cicer arietinum PlantCyc CPD-8250
      Citrus clementina PlantCyc CPD-8250
      Citrus sinensis PlantCyc CPD-8250
      Corchorus capsularis PlantCyc CPD-8250
      Cucumis sativus PlantCyc CPD-8250
      Daucus carota subsp. sativus PlantCyc CPD-8250
      Dianthus caryophyllus PlantCyc CPD-8250
      Eucalyptus grandis PlantCyc CPD-8250
      Eutrema salsugineum PlantCyc CPD-8250
      Fragaria vesca subsp. vesca PlantCyc CPD-8250
      Glycine max PlantCyc CPD-8250
      Gossypium raimondii PlantCyc CPD-8250
      Helianthus annuus PlantCyc CPD-8250
      Humulus lupulus var. lupulus PlantCyc CPD-8250
      Isolated from a plant Susan Richardson [Structure found on ChemSpider, confirmed from ACD/Dictionary, The Merck Index Online, ChEBI and ChEMBL]
      Kalanchoe fedtschenkoi PlantCyc CPD-8250
      Kalanchoe laxiflora PlantCyc CPD-8250
      Linum usitatissimum PlantCyc CPD-8250
      Lotus japonicus PlantCyc CPD-8250
      Malus domestica PlantCyc CPD-8250
      mangrove triterpenoid biosynthesis PlantCyc CPD-8250
      Manihot esculenta PlantCyc CPD-8250
      Medicago truncatula PlantCyc CPD-8250
      Mimulus guttatus PlantCyc CPD-8250
      Nicotiana tabacum PlantCyc CPD-8250
      Olea europaea var. sylvestris PlantCyc CPD-8250
      Oropetium thomaeum PlantCyc CPD-8250
      Oryza glaberrima PlantCyc CPD-8250
      Oryza punctata PlantCyc CPD-8250
      Oryza rufipogon PlantCyc CPD-8250
      Oryza sativa Japonica Group PlantCyc CPD-8250
      Panicum hallii PlantCyc CPD-8250
      Panicum virgatum PlantCyc CPD-8250
      Petunia axillaris PlantCyc CPD-8250
      Phaseolus vulgaris PlantCyc CPD-8250
      Populus trichocarpa PlantCyc CPD-8250
      Prunus persica PlantCyc CPD-8250
      Ricinus communis PlantCyc CPD-8250
      Rosa chinensis PlantCyc CPD-8250
      Rosa multiflora PlantCyc CPD-8250
      Salvia miltiorrhiza PlantCyc CPD-8250
      Solanum lycopersicum PlantCyc CPD-8250
      Solanum melongena PlantCyc CPD-8250
      Solanum pennellii PlantCyc CPD-8250
      Solanum tuberosum PlantCyc CPD-8250
      Spinacia oleracea PlantCyc CPD-8250
      Thellungiella parvula PlantCyc CPD-8250
      Theobroma cacao PlantCyc CPD-8250
      Trifolium pratense PlantCyc CPD-8250
      Triticum aestivum PlantCyc CPD-8250
      ursolate biosynthesis PlantCyc CPD-8250
      Vitis vinifera PlantCyc CPD-8250
    • Bio Activity:

      (3S)-2,3-epoxy-2,3-dihydrosqualene -> alpha-amyrin PlantCyc CPD-8250
      alpha-amyrin + NADPH + oxygen + H+ -> uvaol + NADP+ + H2O PlantCyc CPD-8250

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

Density: 1.0±0.1 g/cm3
Boiling Point: 493.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.7±6.0 kJ/mol
Flash Point: 218.6±21.0 °C
Index of Refraction: 1.538
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 11.01
ACD/LogD (pH 5.5): 10.17
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8105265.00
ACD/LogD (pH 7.4): 10.17
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8105265.00
Polar Surface Area: 20 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 39.1±5.0 dyne/cm
Molar Volume: 421.6±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) =  9.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.68E-011  (Modified Grain method)
    MP  (exp database):  186 deg C
    Subcooled liquid VP: 3.7E-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):  0.0001025
       log Kow used: 9.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017188 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.207E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.16  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2165
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3555  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5943  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2035
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2558
 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):  4.93E-007 Pa (3.7E-009 mm Hg)
  Log Koa (Koawin est  ): 11.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08 
       Octanol/air (Koa) model:  0.0505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1293 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 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    :  5.175E+006
      Log Koc:  6.714 

 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 = 1.857 (BCF = 71.94)
       log Kow used: 9.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9.14  hours
    Half-Life from Model Lake :      272.9  hours   (11.37 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0054          1.31         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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