- Double-bond stereo
6-(4-Methyl-1-piperazinyl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylvinyl]-4-pyrimidinamine
Cc1cc(n[nH]1)Nc2cc(nc(n2)/C=C/c3ccccc3)N4CCN(CC4)C
InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
BLQYVHBZHAISJM-CMDGGOBGSA-N
CSID:13169969, http://www.chemspider.com/Chemical-Structure.13169969.html (accessed 03:16, Dec 8, 2023)
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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.35 (Adapted Stein & Brown method) Melting Pt (deg C): 239.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-012 (Modified Grain method) Subcooled liquid VP: 9.42E-010 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): 650.5 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28478 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.56E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.448E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -17.729 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1073 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6720 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5580 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5416 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1197 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): 1.26E-007 Pa (9.42E-010 mm Hg) Log Koa (Koawin est ): 19.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.9 Octanol/air (Koa) model: 1.82E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 366.5369 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 374.1369 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.010 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.584 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.588E+004 Log Koc: 4.555 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 = 0.952 (BCF = 8.946) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 4.56E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.488E+016 hours (1.037E+015 days) Half-Life from Model Lake : 2.714E+017 hours (1.131E+016 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 2.74e-010 0.53 1000 Water 19.7 4.32e+003 1000 Soil 80.2 8.64e+003 1000 Sediment 0.0962 3.89e+004 0 Persistence Time: 3.42e+003 hr
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