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5-Chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-(2-methyl-2-propanyl)benzamide
CC(C)(C)c1cc(cc(c1O)C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])Cl
InChI=1S/C17H16Cl2N2O4/c1-17(2,3)12-7-9(18)6-11(15(12)22)16(23)20-14-5-4-10(21(24)25)8-13(14)19/h4-8,22H,1-3H3,(H,20,23)
MDOYUMDYRPHEKG-UHFFFAOYSA-N
CSID:164256, http://www.chemspider.com/Chemical-Structure.164256.html (accessed 15:43, Apr 26, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.21 (Adapted Stein & Brown method) Melting Pt (deg C): 231.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-012 (Modified Grain method) Subcooled liquid VP: 2.59E-010 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): 0.01804 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.95E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.305E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -10.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.907 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0372 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5595 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3024 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7198 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): 3.45E-008 Pa (2.59E-010 mm Hg) Log Koa (Koawin est ): 16.907 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 86.9 Octanol/air (Koa) model: 1.98E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9718 E-12 cm3/molecule-sec Half-Life = 5.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 65.094 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.35E+004 Log Koc: 4.130 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 = 3.430 (BCF = 2692) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 8.95E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.281E+009 hours (5.336E+007 days) Half-Life from Model Lake : 1.397E+010 hours (5.821E+008 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.00421 130 1000 Water 0.826 4.32e+003 1000 Soil 55.5 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 1.4e+004 hr
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