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N-(2-Chloro-3-pyridinyl)-6-(4-methyl-1-piperazinyl)-5-nitro-4-pyrimidinamine
CN1CCN(CC1)c2c(c(ncn2)Nc3cccnc3Cl)[N+](=O)[O-]
InChI=1S/C14H16ClN7O2/c1-20-5-7-21(8-6-20)14-11(22(23)24)13(17-9-18-14)19-10-3-2-4-16-12(10)15/h2-4,9H,5-8H2,1H3,(H,17,18,19)
WYYHRAPIMLPUOI-UHFFFAOYSA-N
CSID:12044749, http://www.chemspider.com/Chemical-Structure.12044749.html (accessed 01:49, 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) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.70 (Adapted Stein & Brown method) Melting Pt (deg C): 201.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-009 (Modified Grain method) Subcooled liquid VP: 1.06E-007 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): 1.254e+005 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9262.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.285E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -13.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7053 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1913 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3662 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7585 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5081 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): 1.41E-005 Pa (1.06E-007 mm Hg) Log Koa (Koawin est ): 13.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.212 Octanol/air (Koa) model: 8.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.885 Mackay model : 0.944 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1745 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5951 Log Koc: 3.775 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 = 0.500 (BCF = 3.162) log Kow used: -0.35 (estimated) Volatilization from Water: Henry LC: 3.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.614E+012 hours (1.506E+011 days) Half-Life from Model Lake : 3.942E+013 hours (1.643E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.32e-008 2.17 1000 Water 53.6 4.32e+003 1000 Soil 46.3 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.52e+003 hr
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