Try beta.chemspider
- 8 of 8 defined stereocentres
(2alpha,3beta)-2,3-Dihydroxyoleana-11,13(18)-dien-28-oic acid
O=C(O)[C@@]54C(=C3\C=C/[C@H]1[C@](CC[C@@H]2[C@]1(C)C[C@@H](O)[C@H](O)C2(C)C)(C)[C@]3(C)CC4)\CC(C)(C)CC5
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8-9,20-23,31-32H,10-17H2,1-7H3,(H,33,34)/t20-,21+,22-,23+,27+,28-,29-,30+/m1/s1
YOLIZCATBHWOBV-JZQYXDLISA-N
CSID:8703762, http://www.chemspider.com/Chemical-Structure.8703762.html (accessed 10:38, May 11, 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) = 6.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.51 (Adapted Stein & Brown method) Melting Pt (deg C): 243.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-015 (Modified Grain method) Subcooled liquid VP: 4.75E-013 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): 0.004823 log Kow used: 6.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9002 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 : 2.99E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.645E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.74 (KowWin est) Log Kaw used: -8.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1900 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5708 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8925 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4438 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2234 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): 6.33E-011 Pa (4.75E-013 mm Hg) Log Koa (Koawin est ): 15.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.74E+004 Octanol/air (Koa) model: 1.1E+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 = 300.1014 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.662 Min Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 1.266E+004 Log Koc: 4.103 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 = 1.750 (BCF = 56.23) log Kow used: 6.74 (estimated) Volatilization from Water: Henry LC: 2.99E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.248E+007 hours (1.77E+006 days) Half-Life from Model Lake : 4.635E+008 hours (1.931E+007 days) Removal In Wastewater Treatment: Total removal: 93.69 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 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 0.0019 0.414 1000 Water 0.923 4.32e+003 1000 Soil 41.1 8.64e+003 1000 Sediment 57.9 3.89e+004 0 Persistence Time: 1.02e+004 hr
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