Try beta.chemspider
- 8 of 8 defined stereocentres
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-1-(Isobutylamino)-2-propanyl]-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
C[C@H](CNCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C26H45NO/c1-17(2)15-27-16-18(3)22-8-9-23-21-7-6-19-14-20(28)10-12-25(19,4)24(21)11-13-26(22,23)5/h6,17-18,20-24,27-28H,7-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1
VEHNVYQXLUWVLW-XSLNCIIRSA-N
CSID:19990705, http://www.chemspider.com/Chemical-Structure.19990705.html (accessed 09:58, 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) = 6.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.85 (Adapted Stein & Brown method) Melting Pt (deg C): 175.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-010 (Modified Grain method) Subcooled liquid VP: 9.96E-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): 0.06378 log Kow used: 6.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.215E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.75 (KowWin est) Log Kaw used: -6.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5077 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1027 (months ) Biowin4 (Primary Survey Model) : 3.1543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1143 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0363 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): 1.33E-006 Pa (9.96E-009 mm Hg) Log Koa (Koawin est ): 12.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26 Octanol/air (Koa) model: 1.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.4379 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 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): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.996E+005 Log Koc: 5.903 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 = 4.499 (BCF = 3.151e+004) log Kow used: 6.75 (estimated) Volatilization from Water: Henry LC: 2.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.387E+004 hours (2245 days) Half-Life from Model Lake : 5.878E+005 hours (2.449E+004 days) Removal In Wastewater Treatment: Total removal: 93.70 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.92 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 0.00932 0.922 1000 Water 1.71 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.5 1.3e+004 0 Persistence Time: 4.51e+003 hr
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