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1-[5-(3-Chloro-2-methylphenyl)-2-furyl]-N-(2-pyridinylmethyl)methanamine
Cc1c(cccc1Cl)c2ccc(o2)CNCc3ccccn3
InChI=1S/C18H17ClN2O/c1-13-16(6-4-7-17(13)19)18-9-8-15(22-18)12-20-11-14-5-2-3-10-21-14/h2-10,20H,11-12H2,1H3
IEHDYYKKPCYDFF-UHFFFAOYSA-N
CSID:3911652, http://www.chemspider.com/Chemical-Structure.3911652.html (accessed 16:11, Jun 14, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.37 (Adapted Stein & Brown method) Melting Pt (deg C): 173.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.6E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-006 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): 768.5 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 106.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.464E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -9.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.460 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4701 Biowin2 (Non-Linear Model) : 0.0323 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0367 (months ) Biowin4 (Primary Survey Model) : 3.1871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2084 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0069 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 13.460 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 7.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.7001 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.214E+006 Log Koc: 6.084 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 = 2.398 (BCF = 250.3) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 8.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.165E+008 hours (4.853E+006 days) Half-Life from Model Lake : 1.271E+009 hours (5.294E+007 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 6.87e-005 1.74 1000 Water 8.47 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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