Try beta.chemspider
1-(3,5-Dichloro-2-methoxyphenyl)-N-(2-pyridinylmethyl)methanamine
COc1c(cc(cc1Cl)Cl)CNCc2ccccn2
InChI=1S/C14H14Cl2N2O/c1-19-14-10(6-11(15)7-13(14)16)8-17-9-12-4-2-3-5-18-12/h2-7,17H,8-9H2,1H3
JJGWLZHHUMSPET-UHFFFAOYSA-N
CSID:2268711, http://www.chemspider.com/Chemical-Structure.2268711.html (accessed 04:52, Apr 24, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.03 (Adapted Stein & Brown method) Melting Pt (deg C): 141.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method) Subcooled liquid VP: 2.26E-005 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): 6211 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 786.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.61E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.444E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.795 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3724 Biowin2 (Non-Linear Model) : 0.0287 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8814 (months ) Biowin4 (Primary Survey Model) : 3.1899 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0263 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3611 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): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 12.795 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 1.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1954 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.524 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.219E+004 Log Koc: 4.625 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 = 1.663 (BCF = 45.98) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 4.61E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.189E+008 hours (9.123E+006 days) Half-Life from Model Lake : 2.388E+009 hours (9.952E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 2.42e-005 3.05 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.71e+003 hr
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