- 8 of 8 defined stereocentres
(3beta,22beta)-Oleana-11,13(18)-diene-3,22-diol
C[C@]1(CC2=C3[C@]([C@]4([C@@H]([C@@]5([C@H]([C@@]([C@H](CC5)O)(C)C)CC4)C)C=C3)C)(CC[C@]2([C@@H](C1)O)C)C)C
InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9-10,21-24,31-32H,11-18H2,1-8H3/t21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
ZQENWRDSPSBPLG-COVNGFGYSA-N
CSID:19993261, http://www.chemspider.com/Chemical-Structure.19993261.html (accessed 23:30, Nov 30, 2023)
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) = 7.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.68 (Adapted Stein & Brown method) Melting Pt (deg C): 210.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-013 (Modified Grain method) Subcooled liquid VP: 8.86E-011 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): 0.0002641 log Kow used: 7.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.085466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.106E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.97 (KowWin est) Log Kaw used: -3.662 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2484 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2725 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5502 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3522 Biowin6 (MITI Non-Linear Model): 0.0147 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4897 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): 1.18E-008 Pa (8.86E-011 mm Hg) Log Koa (Koawin est ): 11.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 254 Octanol/air (Koa) model: 0.105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.894 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.7487 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.692 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 : 2.278E+005 Log Koc: 5.358 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 = 3.475 (BCF = 2988) log Kow used: 7.97 (estimated) Volatilization from Water: Henry LC: 5.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 232.7 hours (9.698 days) Half-Life from Model Lake : 2715 hours (113.1 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00183 0.415 1000 Water 0.758 4.32e+003 1000 Soil 39.6 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.07e+004 hr
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