Try beta.chemspider
- Double-bond stereo
- 8 of 8 defined stereocentres
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(1E,3E,5E)-5-{[2-(Dimethylamino)ethoxy]imino}-1,3-pentadien-1-yl]-10,13-dimethylhexadecahydro-14H-cyclopenta[a]phenanthrene-3,14-diol
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4/C=C/C=C/C=N/OCCN(C)C)O)C)O
InChI=1S/C28H46N2O3/c1-26-14-12-23(31)20-22(26)9-10-25-24(26)13-15-27(2)21(11-16-28(25,27)32)8-6-5-7-17-29-33-19-18-30(3)4/h5-8,17,21-25,31-32H,9-16,18-20H2,1-4H3/b7-5+,8-6+,29-17+/t21-,22+,23-,24-,25+,26-,27+,28-/m0/s1
ZGYKANRQCBGFFJ-GLARFJIISA-N
CSID:8870565, http://www.chemspider.com/Chemical-Structure.8870565.html (accessed 20:42, Jun 9, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.90 (Adapted Stein & Brown method) Melting Pt (deg C): 226.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-014 (Modified Grain method) Subcooled liquid VP: 6.69E-012 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): 0.2995 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6532 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.270E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -9.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0691 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4543 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5671 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0590 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7178 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): 8.92E-010 Pa (6.69E-012 mm Hg) Log Koa (Koawin est ): 13.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E+003 Octanol/air (Koa) model: 5.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.0889 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.726 Min Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.654E+005 Log Koc: 5.563 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 = 2.584 (BCF = 383.3) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 2.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.238E+007 hours (2.599E+006 days) Half-Life from Model Lake : 6.806E+008 hours (2.836E+007 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.00454 0.453 1000 Water 6.1 4.32e+003 1000 Soil 88.8 8.64e+003 1000 Sediment 5.13 3.89e+004 0 Persistence Time: 4.68e+003 hr
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