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2-(4-Bromophenyl)-6-methyl-N-[2-(1-oxido-3-pyridinyl)ethyl]-4-pyrimidinamine
CC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCCC3=C[N+](=CC=C3)[O-]
InChI=1S/C18H17BrN4O/c1-13-11-17(20-9-8-14-3-2-10-23(24)12-14)22-18(21-13)15-4-6-16(19)7-5-15/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)
ANESWNKKPIMPNA-UHFFFAOYSA-N
CSID:8375568, http://www.chemspider.com/Chemical-Structure.8375568.html (accessed 21:52, Apr 25, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.17 (Adapted Stein & Brown method) Melting Pt (deg C): 215.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-011 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 5.635 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87221 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3289 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9249 (months ) Biowin4 (Primary Survey Model) : 2.8915 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3188 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7682 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): 3.21E-007 Pa (2.41E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.34 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.8130 E-12 cm3/molecule-sec Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.389E+004 Log Koc: 4.924 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 = 1.843 (BCF = 69.59) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 2.04E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.645E+008 hours (2.352E+007 days) Half-Life from Model Lake : 6.158E+009 hours (2.566E+008 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00503 8.33 1000 Water 9.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.508 1.3e+004 0 Persistence Time: 2.74e+003 hr
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