Try beta.chemspider
- 8 of 9 defined stereocentres
(3beta,16alpha,17alpha,20R)-16-[(Dimethylamino)methyl]-3-(1-pyrrolidinyl)pregn-5-en-20-yl acetate
O=C(OC(C)[C@H]5[C@H](CN(C)C)C[C@@H]1[C@]5(C)CC[C@@H]2[C@@]4(\C(=C/C[C@@H]12)C[C@@H](N3CCCC3)CC4)C)C
InChI=1S/C30H50N2O2/c1-20(34-21(2)33)28-22(19-31(5)6)17-27-25-10-9-23-18-24(32-15-7-8-16-32)11-13-29(23,3)26(25)12-14-30(27,28)4/h9,20,22,24-28H,7-8,10-19H2,1-6H3/t20?,22-,24-,25+,26-,27-,28-,29-,30-/m0/s1
XRWZEXCUWGNPCD-KYISCZTRSA-N
CSID:8249001, http://www.chemspider.com/Chemical-Structure.8249001.html (accessed 04:49, Jun 1, 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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.98 (Adapted Stein & Brown method) Melting Pt (deg C): 207.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-010 (Modified Grain method) Subcooled liquid VP: 4.91E-008 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): 0.02745 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.275E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -7.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0808 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3653 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5146 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0800 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.5845 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): 6.55E-006 Pa (4.91E-008 mm Hg) Log Koa (Koawin est ): 14.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.458 Octanol/air (Koa) model: 44.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.2613 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.478 Min 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): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.4E+007 Log Koc: 7.146 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.359 (BCF = 2.287e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 5.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.52E+006 hours (1.05E+005 days) Half-Life from Model Lake : 2.75E+007 hours (1.146E+006 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 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 0.00252 0.691 1000 Water 0.954 4.32e+003 1000 Soil 44.8 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 1.07e+004 hr
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