Try beta.chemspider
- 6 of 8 defined stereocentres
(3beta,17xi)-24-Aminolanost-8-en-3-ol
O[C@H]4CC[C@@]3(C/2=C(/[C@]1([C@](C(CC1)[C@H](C)CCC(N)C(C)C)(C)CC\2)C)CC[C@H]3C4(C)C)C
InChI=1S/C30H53NO/c1-19(2)24(31)11-9-20(3)21-13-17-30(8)23-10-12-25-27(4,5)26(32)15-16-28(25,6)22(23)14-18-29(21,30)7/h19-21,24-26,32H,9-18,31H2,1-8H3/t20-,21?,24?,25+,26+,28-,29-,30+/m1/s1
LCGLQGGUCLCXJC-GYPHLUPTSA-N
CSID:9918847, http://www.chemspider.com/Chemical-Structure.9918847.html (accessed 03:44, Jun 5, 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) = 9.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.10 (Adapted Stein & Brown method) Melting Pt (deg C): 202.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) Subcooled liquid VP: 8.66E-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): 0.000178 log Kow used: 9.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00091746 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.805E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.33 (KowWin est) Log Kaw used: -5.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1131 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5544 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7665 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0021 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1147 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): 1.15E-007 Pa (8.66E-010 mm Hg) Log Koa (Koawin est ): 15.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 26 Octanol/air (Koa) model: 270 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.8730 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.958E+006 Log Koc: 6.842 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 = 1.614 (BCF = 41.15) log Kow used: 9.33 (estimated) Volatilization from Water: Henry LC: 4.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.597E+004 hours (1082 days) Half-Life from Model Lake : 2.835E+005 hours (1.181E+004 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 0.00412 0.977 1000 Water 0.743 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.4 3.89e+004 0 Persistence Time: 1.08e+004 hr
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