Try beta.chemspider
- 9 of 9 defined stereocentres
(2beta,3beta)-2,3,23-Trihydroxyoleana-5,12-dien-28-oic acid
C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(CC=C5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)(C)C)C(=O)O
InChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-17H2,1-6H3,(H,34,35)/t19-,20-,22+,23-,26-,27-,28+,29+,30-/m0/s1
FJGGNIPUSLFYJJ-QJTVMKANSA-N
CSID:141009, http://www.chemspider.com/Chemical-Structure.141009.html (accessed 02:51, Apr 25, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.97 (Adapted Stein & Brown method) Melting Pt (deg C): 263.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-017 (Modified Grain method) Subcooled liquid VP: 4.31E-015 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): 0.06797 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.851 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 : 1.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.893E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -10.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0389 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6954 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6063 Biowin6 (MITI Non-Linear Model): 0.0471 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9850 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): 5.75E-013 Pa (4.31E-015 mm Hg) Log Koa (Koawin est ): 15.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+006 Octanol/air (Koa) model: 834 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 = 217.6308 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.590 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 2.516E+004 Log Koc: 4.401 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: 5.27 (estimated) Volatilization from Water: Henry LC: 1.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.639E+008 hours (4.016E+007 days) Half-Life from Model Lake : 1.052E+010 hours (4.381E+008 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.00613 0.864 1000 Water 3.49 4.32e+003 1000 Soil 66.2 8.64e+003 1000 Sediment 30.3 3.89e+004 0 Persistence Time: 6.46e+003 hr
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