Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
N'-[(3Z,17alpha)-17-Hydroxy-19-norpregn-4-en-20-yn-3-ylidene]isonicotinohydrazide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N\NC(=O)c5ccncc5)/CC[C@H]34
InChI=1S/C26H31N3O2/c1-3-26(31)13-9-23-22-6-4-18-16-19(28-29-24(30)17-10-14-27-15-11-17)5-7-20(18)21(22)8-12-25(23,26)2/h1,10-11,14-16,20-23,31H,4-9,12-13H2,2H3,(H,29,30)/b28-19-/t20-,21+,22+,23-,25-,26-/m0/s1
BPABSCIRMRCINT-LNCHEXDDSA-N
CSID:20155921, http://www.chemspider.com/Chemical-Structure.20155921.html (accessed 09:52, May 13, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.75 (Adapted Stein & Brown method) Melting Pt (deg C): 249.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-015 (Modified Grain method) Subcooled liquid VP: 6.36E-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): 0.3632 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.449E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -13.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0263 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6380 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9197 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1813 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5284 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): 8.48E-011 Pa (6.36E-013 mm Hg) Log Koa (Koawin est ): 18.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+004 Octanol/air (Koa) model: 5.9E+005 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 = 124.4226 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.032 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs 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 : 7.127E+005 Log Koc: 5.853 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 = 2.741 (BCF = 551.3) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 3E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.988E+012 hours (1.662E+011 days) Half-Life from Model Lake : 4.351E+013 hours (1.813E+012 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.00103 1.33 1000 Water 3.78 4.32e+003 1000 Soil 90.9 8.64e+003 1000 Sediment 5.35 3.89e+004 0 Persistence Time: 8.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight