- 7 of 9 defined stereocentres
(3beta,17xi)-22-Aminocholest-5-en-3-ol
C[C@@H](C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(CCC(C)C)N
InChI=1S/C27H47NO/c1-17(2)6-11-25(28)18(3)22-9-10-23-21-8-7-19-16-20(29)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,29H,6,8-16,28H2,1-5H3/t18-,20-,21-,22?,23-,24-,25?,26-,27+/m0/s1
AGRHLODVOQJVIA-FCHFFHBUSA-N
CSID:149442, http://www.chemspider.com/Chemical-Structure.149442.html (accessed 11:57, Mar 29, 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) = 7.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.54 (Adapted Stein & Brown method) Melting Pt (deg C): 186.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-011 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 0.02187 log Kow used: 7.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.902E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.19 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.343 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5010 Biowin2 (Non-Linear Model) : 0.0196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0717 (months ) Biowin4 (Primary Survey Model) : 3.1341 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0219 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2021 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): 5.16E-007 Pa (3.87E-009 mm Hg) Log Koa (Koawin est ): 13.343 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81 Octanol/air (Koa) model: 5.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.1917 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 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): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.76E+006 Log Koc: 6.245 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 = 4.544 (BCF = 3.5e+004) log Kow used: 7.19 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.822E+004 hours (2843 days) Half-Life from Model Lake : 7.444E+005 hours (3.102E+004 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 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 0.0102 1.05 1000 Water 1.5 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.6 1.3e+004 0 Persistence Time: 4.66e+003 hr
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