Try beta.chemspider
- 1 of 1 defined stereocentres
2-{[(4R)-4-(3-Bromophenyl)-3-cyano-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}-N-phenylacetamide
c1ccc(cc1)NC(=O)CSC2=C([C@H](CC(=O)N2)c3cccc(c3)Br)C#N
InChI=1S/C20H16BrN3O2S/c21-14-6-4-5-13(9-14)16-10-18(25)24-20(17(16)11-22)27-12-19(26)23-15-7-2-1-3-8-15/h1-9,16H,10,12H2,(H,23,26)(H,24,25)/t16-/m1/s1
AYBYRRAYYVWICM-MRXNPFEDSA-N
CSID:1484437, http://www.chemspider.com/Chemical-Structure.1484437.html (accessed 22:35, Jun 15, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.12 (Adapted Stein & Brown method) Melting Pt (deg C): 296.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-016 (Modified Grain method) Subcooled liquid VP: 6.03E-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): 10.31 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 205.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.235E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -12.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3367 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8420 (months ) Biowin4 (Primary Survey Model) : 3.3381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0212 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1157 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): 8.04E-011 Pa (6.03E-013 mm Hg) Log Koa (Koawin est ): 14.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E+004 Octanol/air (Koa) model: 242 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 = 46.9801 E-12 cm3/molecule-sec Half-Life = 0.228 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) 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 : 2.105E+004 Log Koc: 4.323 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 = 1.052 (BCF = 11.28) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 4.73E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.603E+011 hours (1.085E+010 days) Half-Life from Model Lake : 2.84E+012 hours (1.183E+011 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0575 5.4 1000 Water 19.6 1.44e+003 1000 Soil 80.2 2.88e+003 1000 Sediment 0.115 1.3e+004 0 Persistence Time: 1.78e+003 hr
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