Try beta.chemspider
- 6 of 6 defined stereocentres
(3beta)-3-[2-(Dimethylamino)ethoxy]androst-5-en-17-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OCCN(C)C)C
InChI=1S/C23H37NO2/c1-22-11-9-17(26-14-13-24(3)4)15-16(22)5-6-18-19-7-8-21(25)23(19,2)12-10-20(18)22/h5,17-20H,6-15H2,1-4H3/t17-,18-,19-,20-,22-,23-/m0/s1
RGEMJCLUPGZKTQ-WAUHAFJUSA-N
CSID:19956661, http://www.chemspider.com/Chemical-Structure.19956661.html (accessed 14:57, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.06 (Adapted Stein & Brown method) Melting Pt (deg C): 166.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.4E-008 (Modified Grain method) Subcooled liquid VP: 2.69E-006 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): 72.14 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 461.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.165E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -7.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.625 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3373 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6944 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7021 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1263 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6985 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): 0.000359 Pa (2.69E-006 mm Hg) Log Koa (Koawin est ): 10.625 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00836 Octanol/air (Koa) model: 0.0104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.232 Mackay model : 0.401 Octanol/air (Koa) model: 0.453 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.4225 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 Hrs 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): 0.316 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.003E+004 Log Koc: 4.302 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 = 1.900 (BCF = 79.5) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.39E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.987E+005 hours (3.328E+004 days) Half-Life from Model Lake : 8.713E+006 hours (3.631E+005 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00259 0.83 1000 Water 5.87 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.458 3.89e+004 0 Persistence Time: 6.05e+003 hr
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