- 9 of 9 defined stereocentres
(3beta,17beta)-17-{(1S)-1-[(5S)-5-Methyl-3,4,5,6-tetrahydro-2-pyridinyl]ethyl}androst-5-en-3-ol
C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C
InChI=1S/C27H43NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h6,17-18,20-24,29H,5,7-16H2,1-4H3/t17-,18-,20-,21-,22+,23-,24-,26-,27+/m0/s1
VRBNGKPRTHBEIQ-LURFOZDGSA-N
CSID:141486, http://www.chemspider.com/Chemical-Structure.141486.html (accessed 14:30, Nov 28, 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) = 9.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.48 (Adapted Stein & Brown method) Melting Pt (deg C): 196.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-011 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 4.74e-005 log Kow used: 9.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0028677 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.66E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.919E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.16 (KowWin est) Log Kaw used: -3.825 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3491 Biowin2 (Non-Linear Model) : 0.0069 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0561 (months ) Biowin4 (Primary Survey Model) : 3.0966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0743 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3407 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): 2.97E-007 Pa (2.23E-009 mm Hg) Log Koa (Koawin est ): 12.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 2.37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.4263 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.992 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.855E+006 Log Koc: 6.456 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 = 1.847 (BCF = 70.35) log Kow used: 9.16 (estimated) Volatilization from Water: Henry LC: 3.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 321 hours (13.38 days) Half-Life from Model Lake : 3669 hours (152.9 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 0.0122 1.29 1000 Water 1.38 1.44e+003 1000 Soil 30.5 2.88e+003 1000 Sediment 68.1 1.3e+004 0 Persistence Time: 4.76e+003 hr
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