Try beta.chemspider
- 4 of 8 defined stereocentres
(3beta,5xi,9xi,14xi,18xi)-3-Hydroxy-1-oxoolean-12-en-28-oic acid
C[C@@]12CCC3[C@@](C1CC=C4C2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)(C(=O)C[C@@H](C3(C)C)O)C
InChI=1S/C30H46O4/c1-25(2)12-14-30(24(33)34)15-13-27(5)18(19(30)17-25)8-9-21-28(27,6)11-10-20-26(3,4)22(31)16-23(32)29(20,21)7/h8,19-22,31H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21?,22-,27?,28+,29-,30-/m0/s1
IZWBODJDDBCDFA-ORDVUCAYSA-N
CSID:4478077, http://www.chemspider.com/Chemical-Structure.4478077.html (accessed 21:35, Jun 15, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.01 (Adapted Stein & Brown method) Melting Pt (deg C): 239.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-014 (Modified Grain method) Subcooled liquid VP: 3.04E-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): 0.08022 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0712 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 : 3.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.119E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -10.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3419 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3884 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7408 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4139 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7945 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): 4.05E-010 Pa (3.04E-012 mm Hg) Log Koa (Koawin est ): 16.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.4E+003 Octanol/air (Koa) model: 1.29E+004 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 = 159.3957 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.805 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 : 2.396E+004 Log Koc: 4.380 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: 5.90 (estimated) Volatilization from Water: Henry LC: 3.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.442E+009 hours (1.434E+008 days) Half-Life from Model Lake : 3.755E+010 hours (1.565E+009 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.00568 1.12 1000 Water 1.74 4.32e+003 1000 Soil 50.2 8.64e+003 1000 Sediment 48 3.89e+004 0 Persistence Time: 8.75e+003 hr
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