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N-Methyl[4-(methylcarbamoyl)phenyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]methanaminium
O=C(NC)c1ccc(cc1)C[NH+](C)Cc2nnc(o2)c3ccccc3
InChI=1S/C19H20N4O2/c1-20-18(24)15-10-8-14(9-11-15)12-23(2)13-17-21-22-19(25-17)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,20,24)/p+1
WMLQPGOBLZKFMB-UHFFFAOYSA-O
CSID:7412926, http://www.chemspider.com/Chemical-Structure.7412926.html (accessed 04:33, Jun 23, 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.49 (Adapted Stein & Brown method) Melting Pt (deg C): 236.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-012 (Modified Grain method) Subcooled liquid VP: 1.33E-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): 1020 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1153.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.012E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -15.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7204 Biowin2 (Non-Linear Model) : 0.6223 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1688 (months ) Biowin4 (Primary Survey Model) : 3.2847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2835 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6212 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): 1.77E-007 Pa (1.33E-009 mm Hg) Log Koa (Koawin est ): 16.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.9 Octanol/air (Koa) model: 7E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.4989 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.252 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2.649E+004 Log Koc: 4.423 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 = 0.080 (BCF = 1.203) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 8.77E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.224E+014 hours (5.102E+012 days) Half-Life from Model Lake : 1.336E+015 hours (5.566E+013 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 9.72e-008 2.51 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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