Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(8S,11R,13S,14S,17R)-11-[4-(Dimethylamino)phenyl]-17-hydroxy-17-[(1E)-3-hydroxy-1-propen-1-yl]-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred nam e)
O=C5\C=C3/C(=C2/[C@@H](c1ccc(N(C)C)cc1)C[C@@]4([C@](O)(/C=C/CO)CC[C@H]4[C@@H]2CC3)C)CC5
InChI=1S/C29H37NO3/c1-28-18-25(19-5-8-21(9-6-19)30(2)3)27-23-12-10-22(32)17-20(23)7-11-24(27)26(28)13-15-29(28,33)14-4-16-31/h4-6,8-9,14,17,24-26,31,33H,7,10-13,15-16,18H2,1-3H3/b14-4+/t24-,25+,26-,28-,29-/m0/s1
RCOWGILQXUPXEW-CEBPFEQASA-N
CSID:8043949, http://www.chemspider.com/Chemical-Structure.8043949.html (accessed 14:24, Jun 16, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.36 (Adapted Stein & Brown method) Melting Pt (deg C): 248.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-016 (Modified Grain method) Subcooled liquid VP: 2.11E-013 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): 0.1147 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.7084 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 : 2.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.072E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -10.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1816 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5936 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6457 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0349 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8239 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): 2.81E-011 Pa (2.11E-013 mm Hg) Log Koa (Koawin est ): 15.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+005 Octanol/air (Koa) model: 1.58E+003 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 = 538.9550 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 546.5550 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 14.289 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 14.090 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 : 4980 Log Koc: 3.697 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 = 2.372 (BCF = 235.7) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 2.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.839E+009 hours (2.016E+008 days) Half-Life from Model Lake : 5.279E+010 hours (2.199E+009 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.000167 0.0183 1000 Water 4.96 4.32e+003 1000 Soil 78.6 8.64e+003 1000 Sediment 16.4 3.89e+004 0 Persistence Time: 5.26e+003 hr
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