Try beta.chemspider
N-(2,4-Dichlorobenzyl)-2,8,10-trimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-4-amine
Cc1cc(nc2c1c3nc(cc(n3n2)NCc4ccc(cc4Cl)Cl)C)C
InChI=1S/C19H17Cl2N5/c1-10-6-11(2)23-18-17(10)19-24-12(3)7-16(26(19)25-18)22-9-13-4-5-14(20)8-15(13)21/h4-8,22H,9H2,1-3H3
YUDKHVUTGNXNCM-UHFFFAOYSA-N
CSID:1502846, http://www.chemspider.com/Chemical-Structure.1502846.html (accessed 04:18, Jul 6, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.90 (Adapted Stein & Brown method) Melting Pt (deg C): 220.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.76E-011 (Modified Grain method) Subcooled liquid VP: 9.65E-009 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): 0.02072 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.43E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.904E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -14.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1291 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5728 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6458 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4726 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8461 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): 1.29E-006 Pa (9.65E-009 mm Hg) Log Koa (Koawin est ): 19.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33 Octanol/air (Koa) model: 7.83E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2697 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.487E+005 Log Koc: 5.172 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 = 3.037 (BCF = 1088) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 5.43E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.119E+013 hours (8.83E+011 days) Half-Life from Model Lake : 2.312E+014 hours (9.633E+012 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 1.09e-008 1.22 1000 Water 3.14 4.32e+003 1000 Soil 86 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.13e+003 hr
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