Try beta.chemspider
3-(2,6-Dichlorophenyl)-N~7~-[3-(4-methyl-1-piperazinyl)propyl]-1,6-naphthyridine-2,7-diamine
CN1CCN(CC1)CCCNc2cc3c(cc(c(n3)N)c4c(cccc4Cl)Cl)cn2
InChI=1S/C22H26Cl2N6/c1-29-8-10-30(11-9-29)7-3-6-26-20-13-19-15(14-27-20)12-16(22(25)28-19)21-17(23)4-2-5-18(21)24/h2,4-5,12-14H,3,6-11H2,1H3,(H2,25,28)(H,26,27)
KAENRXVOSSXXKH-UHFFFAOYSA-N
CSID:4487293, http://www.chemspider.com/Chemical-Structure.4487293.html (accessed 07:57, May 10, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.64 (Adapted Stein & Brown method) Melting Pt (deg C): 257.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-013 (Modified Grain method) Subcooled liquid VP: 9.02E-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): 7.009 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 870.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.166E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -21.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7074 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0222 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0817 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8087 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7280 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): 1.2E-008 Pa (9.02E-011 mm Hg) Log Koa (Koawin est ): 25.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 249 Octanol/air (Koa) model: 1.98E+013 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 = 270.0592 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.516 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2.938E+007 Log Koc: 7.468 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 = 2.334 (BCF = 215.6) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 2.64E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.68E+020 hours (1.95E+019 days) Half-Life from Model Lake : 5.106E+021 hours (2.127E+020 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 7.75e-014 0.951 1000 Water 4.11 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.5 3.89e+004 0 Persistence Time: 8.06e+003 hr
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