Try beta.chemspider
2-Amino-1-(2-cyanophenyl)-5-oxo-4-(3-thienyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
c1ccc(c(c1)C#N)N2C3=C(C(C(=C2N)C#N)c4ccsc4)C(=O)CCC3
InChI=1S/C21H16N4OS/c22-10-13-4-1-2-5-16(13)25-17-6-3-7-18(26)20(17)19(14-8-9-27-12-14)15(11-23)21(25)24/h1-2,4-5,8-9,12,19H,3,6-7,24H2
BIGUCKFIBBSIFQ-UHFFFAOYSA-N
CSID:2492405, http://www.chemspider.com/Chemical-Structure.2492405.html (accessed 01:28, Jun 2, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.45 (Adapted Stein & Brown method) Melting Pt (deg C): 246.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method) Subcooled liquid VP: 3.62E-010 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): 160 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 267.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.319E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -12.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.230 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1943 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8837 (months ) Biowin4 (Primary Survey Model) : 2.8445 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0794 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5628 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): 4.83E-008 Pa (3.62E-010 mm Hg) Log Koa (Koawin est ): 15.230 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.2 Octanol/air (Koa) model: 417 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 = 119.9688 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.070 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 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 : 3.203E+004 Log Koc: 4.506 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 = 1.279 (BCF = 19) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 5.35E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.112E+011 hours (8.8E+009 days) Half-Life from Model Lake : 2.304E+012 hours (9.6E+010 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.000122 1.35 1000 Water 13.9 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 0.136 1.3e+004 0 Persistence Time: 2.42e+003 hr
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