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N-(4-Chloro-2-{[5-chloro-2-(dimethylamino)phenyl](2-pyridinylamino)methyl}phenyl)-N-methylformamide
O=CN(c1ccc(Cl)cc1C(c2cc(Cl)ccc2N(C)C)Nc3ncccc3)C
InChI=1S/C22H22Cl2N4O/c1-27(2)19-9-7-15(23)12-17(19)22(26-21-6-4-5-11-25-21)18-13-16(24)8-10-20(18)28(3)14-29/h4-14,22H,1-3H3,(H,25,26)
SRFJAXRNMRYYOX-UHFFFAOYSA-N
CSID:8869208, http://www.chemspider.com/Chemical-Structure.8869208.html (accessed 16:08, Jul 4, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.41 (Adapted Stein & Brown method) Melting Pt (deg C): 230.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-011 (Modified Grain method) Subcooled liquid VP: 2.89E-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): 0.2605 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5643 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.860E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -15.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.938 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2051 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1790 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6879 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6286 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4079 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): 3.85E-007 Pa (2.89E-009 mm Hg) Log Koa (Koawin est ): 19.938 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79 Octanol/air (Koa) model: 2.13E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.2328 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.782 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.475E+005 Log Koc: 5.541 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 = 2.805 (BCF = 638.2) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.213E+014 hours (5.055E+012 days) Half-Life from Model Lake : 1.323E+015 hours (5.514E+013 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 7.42e-009 1.56 1000 Water 3.52 4.32e+003 1000 Soil 90.4 8.64e+003 1000 Sediment 6.05 3.89e+004 0 Persistence Time: 8.64e+003 hr
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