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N-(2-Fluorophenyl)-6-(4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanamide
c1ccc(c(c1)NC(=O)CCCCCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-])F
InChI=1S/C20H18FN3O5/c21-14-8-3-4-9-15(14)22-17(25)11-2-1-5-12-23-19(26)13-7-6-10-16(24(28)29)18(13)20(23)27/h3-4,6-10H,1-2,5,11-12H2,(H,22,25)
ZBIZCHSVQKULCF-UHFFFAOYSA-N
CSID:1289256, http://www.chemspider.com/Chemical-Structure.1289256.html (accessed 18:11, May 21, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 663.27 (Adapted Stein & Brown method) Melting Pt (deg C): 288.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-015 (Modified Grain method) Subcooled liquid VP: 1.59E-012 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): 2.35 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.204E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -14.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3475 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6858 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3820 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2150 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4839 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): 2.12E-010 Pa (1.59E-012 mm Hg) Log Koa (Koawin est ): 18.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E+004 Octanol/air (Koa) model: 3.54E+005 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 = 32.1629 E-12 cm3/molecule-sec Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.991 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 : 1855 Log Koc: 3.268 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 = 1.760 (BCF = 57.59) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.69E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.35E+013 hours (1.812E+012 days) Half-Life from Model Lake : 4.745E+014 hours (1.977E+013 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 6.14e-005 7.98 1000 Water 5.78 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.275 3.89e+004 0 Persistence Time: 7.02e+003 hr
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