Try beta.chemspider
N-(3-Chlorophenyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine
Cc1cc(nc2c1c3nc(cc(n3n2)Nc4cccc(c4)Cl)C)C
InChI=1S/C18H16ClN5/c1-10-7-11(2)20-17-16(10)18-21-12(3)8-15(24(18)23-17)22-14-6-4-5-13(19)9-14/h4-9,22H,1-3H3
YSKKBNIMPRSHIT-UHFFFAOYSA-N
CSID:1486207, http://www.chemspider.com/Chemical-Structure.1486207.html (accessed 00:11, Apr 29, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 487.60 (Adapted Stein & Brown method) Melting Pt (deg C): 206.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.69E-010 (Modified Grain method) Subcooled liquid VP: 5.64E-008 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): 0.08694 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0028 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -14.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3346 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8865 (months ) Biowin4 (Primary Survey Model) : 2.8810 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2707 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5319 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): 7.52E-006 Pa (5.64E-008 mm Hg) Log Koa (Koawin est ): 18.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.399 Octanol/air (Koa) model: 7.78E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.5036 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.374 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.085E+004 Log Koc: 4.035 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 = 2.741 (BCF = 550.6) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 2.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.72E+012 hours (1.967E+011 days) Half-Life from Model Lake : 5.149E+013 hours (2.145E+012 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 2.26e-008 0.846 1000 Water 7.74 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 7.13 1.3e+004 0 Persistence Time: 3.08e+003 hr
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