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2'-Amino-5-fluoro-1'-(2-fluorophenyl)-7',7'-dimethyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
CC1(CC2=C(C(=O)C1)C3(c4cc(ccc4NC3=O)F)C(=C(N2c5ccccc5F)N)C#N)C
InChI=1S/C25H20F2N4O2/c1-24(2)10-19-21(20(32)11-24)25(14-9-13(26)7-8-17(14)30-23(25)33)15(12-28)22(29)31(19)18-6-4-3-5-16(18)27/h3-9H,10-11,29H2,1-2H3,(H,30,33)
LHQGPGKZVDHFJV-UHFFFAOYSA-N
CSID:4099078, http://www.chemspider.com/Chemical-Structure.4099078.html (accessed 19:03, Apr 23, 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.64 (Adapted Stein & Brown method) Melting Pt (deg C): 279.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-015 (Modified Grain method) Subcooled liquid VP: 5.6E-012 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): 215.2 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1884e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.378E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -15.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.009 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1703 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9919 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0899 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6912 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): 7.47E-010 Pa (5.6E-012 mm Hg) Log Koa (Koawin est ): 16.009 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.02E+003 Octanol/air (Koa) model: 2.51E+003 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 = 175.2848 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.732 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.645250 E-17 cm3/molecule-sec Half-Life = 0.697 Days (at 7E11 mol/cm3) Half-Life = 16.717 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 : 4.498E+004 Log Koc: 4.653 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 = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 1.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.031E+014 hours (4.295E+012 days) Half-Life from Model Lake : 1.125E+015 hours (4.686E+013 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 3.22e-005 1.35 1000 Water 50.3 4.32e+003 1000 Soil 49.6 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 1.6e+003 hr
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