N-(3-Chloro-2-methylphenyl)-6-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide
Clc1cccc(c1C)NC(=O)CCCCCN3C(=O)c2c(cccc2C3=O)[N+]([O-])=O CopyCopied
InChI=1S/C21H20ClN3O5/c1-13-15(22)8-6-9-16(13)23-18(26)11-3-2-4-12-24-20(27)14-7-5-10-17(25(29)30)19(14)21(24)28/h5-10H,2-4,11-12H2,1H3,(H,23,26) CopyCopied
CMGCDZVAKFBQJA-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
2H-isoindole-2-hexanamide, N-(3-chloro-2-methylphenyl)-1,3-dihydro-4-nitro-1,3-dioxo-
N-(3-chloro-2-methylphenyl)-6-(4-nitro-1,3-dioxobenzo[c]azolidin-2-yl)hexanamide
BAS 01120497 [DBID]
EU-0004179 [DBID]
ZINC01807649 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.24 (Adapted Stein & Brown method) Melting Pt (deg C): 304.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-016 (Modified Grain method) Subcooled liquid VP: 2.11E-013 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): 0.216 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022351 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.137E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -15.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3203 Biowin2 (Non-Linear Model) : 0.0127 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7440 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2836 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1625 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): 2.81E-011 Pa (2.11E-013 mm Hg) Log Koa (Koawin est ): 19.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+005 Octanol/air (Koa) model: 4.92E+006 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 = 38.8152 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.307 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3067 Log Koc: 3.487 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 = 2.524 (BCF = 334) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.423E+013 hours (2.676E+012 days) Half-Life from Model Lake : 7.007E+014 hours (2.919E+013 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.000305 6.61 1000 Water 3.88 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 2.73 3.89e+004 0 Persistence Time: 8.24e+003 hr
Click to predict properties on the Chemicalize site
