- Double-bond stereo
- 6 of 6 defined stereocentres
(3Z,17beta)-3-{[3-(Dimethylamino)propoxy]imino}androst-4-en-17-ol
O(\N=C4/C=C2\[C@]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)(C)CC4)CCCN(C)C
InChI=1S/C24H40N2O2/c1-23-12-10-18(25-28-15-5-14-26(3)4)16-17(23)6-7-19-20-8-9-22(27)24(20,2)13-11-21(19)23/h16,19-22,27H,5-15H2,1-4H3/b25-18-/t19-,20-,21-,22-,23-,24-/m0/s1
QZEGOUWHNKTQQD-WUHRXXMCSA-N
CSID:7831863, http://www.chemspider.com/Chemical-Structure.7831863.html (accessed 13:27, Nov 28, 2023)
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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.41 (Adapted Stein & Brown method) Melting Pt (deg C): 185.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 4.81E-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): 0.5364 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.723E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -7.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1482 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8213 (months ) Biowin4 (Primary Survey Model) : 2.8217 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1313 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8906 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): 6.41E-007 Pa (4.81E-009 mm Hg) Log Koa (Koawin est ): 12.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68 Octanol/air (Koa) model: 0.624 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 194.3359 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.702E+005 Log Koc: 5.826 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 = 2.751 (BCF = 563.1) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 2.91E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.966E+006 hours (1.653E+005 days) Half-Life from Model Lake : 4.327E+007 hours (1.803E+006 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 0.0274 1.25 1000 Water 11.3 1.44e+003 1000 Soil 78.1 2.88e+003 1000 Sediment 10.6 1.3e+004 0 Persistence Time: 1.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight