Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3beta,17E)-17-{[2-(Diethylamino)ethoxy]imino}androst-5-en-3-ol
CCN(CC)CCO/N=C/1\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C25H42N2O2/c1-5-27(6-2)15-16-29-26-23-10-9-21-20-8-7-18-17-19(28)11-13-24(18,3)22(20)12-14-25(21,23)4/h7,19-22,28H,5-6,8-17H2,1-4H3/b26-23+/t19-,20-,21-,22-,24-,25-/m0/s1
UXHUPNIHEPMJGP-CGZUMTCDSA-N
CSID:7846425, http://www.chemspider.com/Chemical-Structure.7846425.html (accessed 19:40, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.01 (Adapted Stein & Brown method) Melting Pt (deg C): 192.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.71E-011 (Modified Grain method) Subcooled liquid VP: 2.15E-009 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): 0.1672 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.87E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.176E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -7.801 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1415 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7904 (months ) Biowin4 (Primary Survey Model) : 2.8014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1390 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8646 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): 2.87E-007 Pa (2.15E-009 mm Hg) Log Koa (Koawin est ): 12.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.5 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.5341 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.357E+006 Log Koc: 6.132 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 = 3.129 (BCF = 1345) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 3.87E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.036E+006 hours (1.265E+005 days) Half-Life from Model Lake : 3.312E+007 hours (1.38E+006 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 0.0186 0.915 1000 Water 8.96 1.44e+003 1000 Soil 65.4 2.88e+003 1000 Sediment 25.6 1.3e+004 0 Persistence Time: 2.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight