Try beta.chemspider
- 6 of 6 defined stereocentres
(3S,5R,10S,13R,17R)-4,4,10,13-Tetramethyl-17-[(2R)-1-(1-pyrrolidinyl)-2-propanyl]-2,3,4,5,6,7,10,11,12,13,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
O[C@H]4CC[C@@]5(C\3=C(\C2=C\C[C@H]([C@H](CN1CCCC1)C)[C@@]2(C)CC/3)CC[C@H]5C4(C)C)C
InChI=1S/C28H45NO/c1-19(18-29-16-6-7-17-29)21-9-10-22-20-8-11-24-26(2,3)25(30)13-15-28(24,5)23(20)12-14-27(21,22)4/h10,19,21,24-25,30H,6-9,11-18H2,1-5H3/t19-,21+,24-,25-,27+,28+/m0/s1
IJNGCTNYTIGKDI-BAXCAMOTSA-N
CSID:8355362, http://www.chemspider.com/Chemical-Structure.8355362.html (accessed 00:53, Apr 30, 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) = 8.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.16 (Adapted Stein & Brown method) Melting Pt (deg C): 198.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-011 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.003648 log Kow used: 8.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02199 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.593E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.03 (KowWin est) Log Kaw used: -5.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.979 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0468 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5582 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6349 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0279 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9217 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): 2.15E-007 Pa (1.61E-009 mm Hg) Log Koa (Koawin est ): 13.979 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14 Octanol/air (Koa) model: 23.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 405.9579 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.970 Min Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min 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 : 1.859E+006 Log Koc: 6.269 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 = 3.396 (BCF = 2488) log Kow used: 8.03 (estimated) Volatilization from Water: Henry LC: 2.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.32E+004 hours (1800 days) Half-Life from Model Lake : 4.714E+005 hours (1.964E+004 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.000466 0.103 1000 Water 0.76 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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