Try beta.chemspider
- 11 of 11 defined stereocentres
(3beta,21beta,22beta)-Olean-12-ene-3,21,22,24-tetrol
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC([C@H]([C@H]5O)O)(C)C)C)C)C)(C)CO)O
InChI=1S/C30H50O4/c1-25(2)16-19-18-8-9-21-27(4)12-11-22(32)28(5,17-31)20(27)10-13-30(21,7)29(18,6)15-14-26(19,3)24(34)23(25)33/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20+,21+,22-,23-,24+,26+,27-,28+,29+,30+/m0/s1
CDDWAYFUFNQLRZ-KJVHGCRFSA-N
CSID:10217330, http://www.chemspider.com/Chemical-Structure.10217330.html (accessed 21:41, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.58 (Adapted Stein & Brown method) Melting Pt (deg C): 245.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-016 (Modified Grain method) Subcooled liquid VP: 8.61E-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): 0.04992 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.367E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -6.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0529 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5172 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6410 Biowin6 (MITI Non-Linear Model): 0.0448 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9662 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): 1.15E-011 Pa (8.61E-014 mm Hg) Log Koa (Koawin est ): 11.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E+005 Octanol/air (Koa) model: 0.0818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.868 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.6649 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 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 : 7.732E+005 Log Koc: 5.888 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 = 3.193 (BCF = 1561) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 8.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.513E+005 hours (6305 days) Half-Life from Model Lake : 1.651E+006 hours (6.879E+004 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.00912 1.2 1000 Water 4.14 4.32e+003 1000 Soil 72.9 8.64e+003 1000 Sediment 23 3.89e+004 0 Persistence Time: 5.93e+003 hr
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