Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(8S,11R,13S,14S,17S)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-13-methyl-17-[(1Z)-1-propen-1-yl]-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
C/C=C\[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)c5ccc(cc5)N(C)C)C)O
InChI=1S/C29H37NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h5-7,9-10,15,17,24-26,32H,8,11-14,16,18H2,1-4H3/b15-5-/t24-,25+,26-,28-,29+/m0/s1
RTCKAOKDXNYXEH-LMOUXUHNSA-N
CSID:4947248, http://www.chemspider.com/Chemical-Structure.4947248.html (accessed 23:24, Apr 25, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.91 (Adapted Stein & Brown method) Melting Pt (deg C): 227.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-013 (Modified Grain method) Subcooled liquid VP: 1.82E-011 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): 0.01805 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73622 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.807E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -9.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0304 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4690 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5394 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1975 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0623 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): 2.43E-009 Pa (1.82E-011 mm Hg) Log Koa (Koawin est ): 15.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+003 Octanol/air (Koa) model: 665 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 535.6819 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 543.2820 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 14.376 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 14.175 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1446.469360 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1447.038086 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.141 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.140 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.927E+004 Log Koc: 4.951 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 = 3.837 (BCF = 6877) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 7.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.735E+008 hours (7.23E+006 days) Half-Life from Model Lake : 1.893E+009 hours (7.887E+007 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.000104 0.0183 1000 Water 1.81 4.32e+003 1000 Soil 49.2 8.64e+003 1000 Sediment 49 3.89e+004 0 Persistence Time: 8.45e+003 hr
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