Try beta.chemspider
- 9 of 11 defined stereocentres
(2beta,3beta,5xi,9xi)-Urs-12-ene-2,3,28-triol
OC[C@@]54[C@H](/C3=C/CC1[C@](CCC2[C@]1(C)C[C@H](O)[C@H](O)C2(C)C)(C)[C@]3(C)CC4)[C@@H](C)[C@H](C)CC5
InChI=1S/C30H50O3/c1-18-10-13-30(17-31)15-14-28(6)20(24(30)19(18)2)8-9-23-27(5)16-21(32)25(33)26(3,4)22(27)11-12-29(23,28)7/h8,18-19,21-25,31-33H,9-17H2,1-7H3/t18-,19+,21+,22?,23?,24+,25+,27+,28-,29-,30-/m1/s1
SDEFNGUXVNFYCG-WSZCDBHZSA-N
CSID:8703288, http://www.chemspider.com/Chemical-Structure.8703288.html (accessed 14:54, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.00 (Adapted Stein & Brown method) Melting Pt (deg C): 229.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-015 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.003287 log Kow used: 6.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1368 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.324E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.56 (KowWin est) Log Kaw used: -5.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0857 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6047 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8070 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4723 Biowin6 (MITI Non-Linear Model): 0.0158 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7253 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): 1.53E-010 Pa (1.15E-012 mm Hg) Log Koa (Koawin est ): 11.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+004 Octanol/air (Koa) model: 0.0944 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.883 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.1224 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.916 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 : 5.141E+005 Log Koc: 5.711 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 = 4.350 (BCF = 2.24e+004) log Kow used: 6.56 (estimated) Volatilization from Water: Henry LC: 2.31E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5431 hours (226.3 days) Half-Life from Model Lake : 5.942E+004 hours (2476 days) Removal In Wastewater Treatment: Total removal: 93.51 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.74 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 1.23 1000 Water 0.999 4.32e+003 1000 Soil 42.6 8.64e+003 1000 Sediment 56.4 3.89e+004 0 Persistence Time: 1.02e+004 hr
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