Try beta.chemspider
2-Amino-5-(4-fluorophenyl)-6-hydroxy-1,5-dihydro-4H-indeno[2',1':5,6]pyrido[2,3-d]pyrimidin-4-one
c1ccc2c(c1)C(=C3C2=Nc4c(c(=O)[nH]c(n4)N)C3c5ccc(cc5)F)O
InChI=1S/C20H13FN4O2/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)26)23-18-15(13)19(27)25-20(22)24-18/h1-8,13,26H,(H3,22,24,25,27)
MBCIGYHHRNWOLP-UHFFFAOYSA-N
CSID:21354915, http://www.chemspider.com/Chemical-Structure.21354915.html (accessed 18:09, Apr 30, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.74 (Adapted Stein & Brown method) Melting Pt (deg C): 291.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-018 (Modified Grain method) Subcooled liquid VP: 9.55E-016 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): 0.7028 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93492 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.016E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1896 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0268 (months ) Biowin4 (Primary Survey Model) : 3.6076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0012 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4438 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): 1.27E-013 Pa (9.55E-016 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.1838 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min 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 : 4.699E+004 Log Koc: 4.672 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 = 2.801 (BCF = 631.9) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 7.02E-019 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.584E+015 hours (6.6E+013 days) Half-Life from Model Lake : 1.728E+016 hours (7.2E+014 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.00241 0.153 1000 Water 10 1.44e+003 1000 Soil 78.8 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 2.19e+003 hr
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