Try beta.chemspider
2'-Amino-1'-(3-chloro-4-fluorophenyl)-1-methyl-2,5'-dioxo-1,2,5',6',7',8'-hexahydro-1'H-spiro[indole-3,4'-quinoline]-3'-carbonitrile
CN1c2ccccc2C3(C1=O)C(=C(N(C4=C3C(=O)CCC4)c5ccc(c(c5)Cl)F)N)C#N
InChI=1S/C24H18ClFN4O2/c1-29-18-6-3-2-5-14(18)24(23(29)32)15(12-27)22(28)30(13-9-10-17(26)16(25)11-13)19-7-4-8-20(31)21(19)24/h2-3,5-6,9-11H,4,7-8,28H2,1H3
XQCYAMUGPJVVSC-UHFFFAOYSA-N
CSID:4996985, http://www.chemspider.com/Chemical-Structure.4996985.html (accessed 15:35, May 21, 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) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.85 (Adapted Stein & Brown method) Melting Pt (deg C): 273.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-014 (Modified Grain method) Subcooled liquid VP: 1.22E-011 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): 8.258 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 172.62 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 : 6.86E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.609E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -15.552 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1699 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9921 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7681 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1505 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8654 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): 1.63E-009 Pa (1.22E-011 mm Hg) Log Koa (Koawin est ): 17.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+003 Octanol/air (Koa) model: 1.91E+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 = 111.6283 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.146250 E-17 cm3/molecule-sec Half-Life = 1.000 Days (at 7E11 mol/cm3) Half-Life = 23.995 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 : 5.265E+004 Log Koc: 4.721 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 = 1.102 (BCF = 12.64) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 6.86E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.808E+014 hours (7.534E+012 days) Half-Life from Model Lake : 1.973E+015 hours (8.219E+013 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 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 3.2e-006 2.1 1000 Water 15.2 4.32e+003 1000 Soil 84.7 8.64e+003 1000 Sediment 0.102 3.89e+004 0 Persistence Time: 4.1e+003 hr
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