Try beta.chemspider
3-Amino-N-(4-fluorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CC1(Cc2c(cc3c(c(sc3n2)C(=O)Nc4ccc(cc4)F)N)C(=O)C1)C
InChI=1S/C20H18FN3O2S/c1-20(2)8-14-12(15(25)9-20)7-13-16(22)17(27-19(13)24-14)18(26)23-11-5-3-10(21)4-6-11/h3-7H,8-9,22H2,1-2H3,(H,23,26)
JAPLRDOJYMOJHP-UHFFFAOYSA-N
CSID:1158828, http://www.chemspider.com/Chemical-Structure.1158828.html (accessed 06:27, Jun 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) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.94 (Adapted Stein & Brown method) Melting Pt (deg C): 244.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-012 (Modified Grain method) Subcooled liquid VP: 5.02E-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): 12.9 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.58E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.252E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -16.509 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0581 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6805 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0134 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1350 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): 6.69E-008 Pa (5.02E-010 mm Hg) Log Koa (Koawin est ): 19.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.8 Octanol/air (Koa) model: 6.3E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.8061 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.912 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 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 : 1.644E+004 Log Koc: 4.216 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 = 1.534 (BCF = 34.19) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 7.58E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+015 hours (6.302E+013 days) Half-Life from Model Lake : 1.65E+016 hours (6.875E+014 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 4.84e-009 1.61 1000 Water 7.57 4.32e+003 1000 Soil 92.3 8.64e+003 1000 Sediment 0.166 3.89e+004 0 Persistence Time: 6.18e+003 hr
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