Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,21beta)-3,21-Dihydroxy-23-oxoolean-12-en-28-oic acid
C[C@]1([C@H](C[C@]2([C@@H](C1)C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C=O)C)O)C)C)C(=O)O)O)C
InChI=1S/C30H46O5/c1-25(2)15-19-18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-29(21,6)28(18,5)13-14-30(19,24(34)35)16-23(25)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23-,26-,27-,28+,29+,30+/m0/s1
MFGKQCGZFKURGT-BGSMKCEQSA-N
CSID:19993291, http://www.chemspider.com/Chemical-Structure.19993291.html (accessed 18:05, May 21, 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) = 5.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.04 (Adapted Stein & Brown method) Melting Pt (deg C): 255.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-016 (Modified Grain method) Subcooled liquid VP: 7.02E-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): 0.06033 log Kow used: 5.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.477 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.303E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.33 (KowWin est) Log Kaw used: -11.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0870 Biowin2 (Non-Linear Model) : 0.0150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5578 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0660 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8332 Biowin6 (MITI Non-Linear Model): 0.1655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0283 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): 9.36E-012 Pa (7.02E-014 mm Hg) Log Koa (Koawin est ): 17.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.21E+005 Octanol/air (Koa) model: 5.24E+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 = 183.1159 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.701 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 : 1607 Log Koc: 3.206 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: 5.33 (estimated) Volatilization from Water: Henry LC: 2.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.272E+010 hours (2.197E+009 days) Half-Life from Model Lake : 5.751E+011 hours (2.396E+010 days) Removal In Wastewater Treatment: Total removal: 85.72 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.99 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 0.00686 1.02 1000 Water 3.27 4.32e+003 1000 Soil 64.5 8.64e+003 1000 Sediment 32.2 3.89e+004 0 Persistence Time: 6.7e+003 hr
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