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- 9 of 9 defined stereocentres
(24S)-25-Hydroxy-20,24-epoxydammaran-3-one
C[C@]1(C(=O)CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]4[C@]5(O[C@@H](CC5)C(O)(C)C)C)C)C)C)C
InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3/t19-,20+,21+,22-,24+,27+,28-,29-,30+/m1/s1
XSQYWMLMQVUWSF-FXFLHSNUSA-N
CSID:10250721, http://www.chemspider.com/Chemical-Structure.10250721.html (accessed 04:47, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.50 (Adapted Stein & Brown method) Melting Pt (deg C): 208.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-012 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 0.00881 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26612 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.850E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: -8.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9150 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8816 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2333 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1351 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.4579 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): 4.85E-008 Pa (3.64E-010 mm Hg) Log Koa (Koawin est ): 15.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 61.8 Octanol/air (Koa) model: 381 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 = 78.8342 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.628 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 : 4.156E+004 Log Koc: 4.619 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 = 4.424 (BCF = 2.655e+004) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 7.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.781E+007 hours (7.422E+005 days) Half-Life from Model Lake : 1.943E+008 hours (8.097E+006 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.83 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 0.0118 3.26 1000 Water 0.922 4.32e+003 1000 Soil 44 8.64e+003 1000 Sediment 55.1 3.89e+004 0 Persistence Time: 1.07e+004 hr
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