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N-(3-Chloro-4-methoxyphenyl)-N~2~-(3-nitrophenyl)glycinamide
Clc1cc(ccc1OC)NC(=O)CNc2cccc([N+]([O-])=O)c2
InChI=1S/C15H14ClN3O4/c1-23-14-6-5-11(8-13(14)16)18-15(20)9-17-10-3-2-4-12(7-10)19(21)22/h2-8,17H,9H2,1H3,(H,18,20)
UCSZYENUMZSATA-UHFFFAOYSA-N
CSID:7784384, http://www.chemspider.com/Chemical-Structure.7784384.html (accessed 20:19, Jul 6, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.82 (Adapted Stein & Brown method) Melting Pt (deg C): 217.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 1.55E-008 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): 9.215 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3106 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.616E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -13.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.716 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2086 Biowin2 (Non-Linear Model) : 0.0373 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8337 (months ) Biowin4 (Primary Survey Model) : 3.2638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1966 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1695 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): 2.07E-006 Pa (1.55E-008 mm Hg) Log Koa (Koawin est ): 16.716 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45 Octanol/air (Koa) model: 1.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6270 E-12 cm3/molecule-sec Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.891 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3020 Log Koc: 3.480 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 = 1.927 (BCF = 84.47) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.21E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.866E+011 hours (3.694E+010 days) Half-Life from Model Lake : 9.672E+012 hours (4.03E+011 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 4.88e-007 13.8 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.643 1.3e+004 0 Persistence Time: 2.81e+003 hr
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