- 10 of 10 defined stereocentres
(3beta,17alpha,18beta)-Lup-20(29)-en-3-ol
CC(=C)[C@@H]1CC[C@@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25-,27-,28-,29+,30+/m0/s1
MQYXUWHLBZFQQO-DBLPCHSJSA-N
CSID:556908, http://www.chemspider.com/Chemical-Structure.556908.html (accessed 08:59, Dec 11, 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) = 9.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.58 (Adapted Stein & Brown method) Melting Pt (deg C): 189.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-011 (Modified Grain method) MP (exp database): 216 deg C Subcooled liquid VP: 5.46E-009 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): 8.783e-005 log Kow used: 9.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0012924 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.216E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.23 (KowWin est) Log Kaw used: -2.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2165 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3555 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5943 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2290 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3698 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): 7.28E-007 Pa (5.46E-009 mm Hg) Log Koa (Koawin est ): 11.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.12 Octanol/air (Koa) model: 0.0698 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.848 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.0845 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.409 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.175E+006 Log Koc: 6.714 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 = 1.749 (BCF = 56.14) log Kow used: 9.23 (estimated) Volatilization from Water: Henry LC: 0.000146 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.39 hours Half-Life from Model Lake : 286.6 hours (11.94 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00957 2.51 1000 Water 0.731 4.32e+003 1000 Soil 40.9 8.64e+003 1000 Sediment 58.4 3.89e+004 0 Persistence Time: 1.1e+004 hr
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