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- 10 of 10 defined stereocentres
(3alpha)-Lupane-3,20-diol
C[C@]12CC[C@H]([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(C)(C)O
InChI=1S/C30H52O2/c1-25(2)21-12-16-30(8)22(28(21,6)15-13-23(25)31)10-9-20-24-19(26(3,4)32)11-14-27(24,5)17-18-29(20,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23-,24-,27-,28+,29-,30-/m1/s1
YDNYDUBBAZTLTQ-FSEYCXJLSA-N
CSID:9822704, http://www.chemspider.com/Chemical-Structure.9822704.html (accessed 15:18, Apr 26, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.31 (Adapted Stein & Brown method) Melting Pt (deg C): 202.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.89E-012 (Modified Grain method) Subcooled liquid VP: 2.91E-010 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): 0.0001781 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.047363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-006 atm-m3/mole Group Method: 1.99E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.278E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -3.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4090 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1036 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4149 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2311 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6365 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): 3.88E-008 Pa (2.91E-010 mm Hg) Log Koa (Koawin est ): 11.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 77.3 Octanol/air (Koa) model: 0.136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9816 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.791 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.262E+005 Log Koc: 5.354 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 = 3.242 (BCF = 1744) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 6.07E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 205.6 hours (8.565 days) Half-Life from Model Lake : 2419 hours (100.8 days) Removal In Wastewater Treatment: Total removal: 94.02 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 0.0178 5.58 1000 Water 0.718 4.32e+003 1000 Soil 42.4 8.64e+003 1000 Sediment 56.8 3.89e+004 0 Persistence Time: 1.14e+004 hr
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