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N-(4-Bromo-2-methylphenyl)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetamide
Cc1cc(ccc1NC(=O)CN2C(=O)c3ccccc3C2=O)Br
InChI=1S/C17H13BrN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-8H,9H2,1H3,(H,19,21)
HOCMSCKKIRIUHQ-UHFFFAOYSA-N
CSID:3154756, http://www.chemspider.com/Chemical-Structure.3154756.html (accessed 07:00, Jun 18, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.15 (Adapted Stein & Brown method) Melting Pt (deg C): 262.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-013 (Modified Grain method) Subcooled liquid VP: 5.1E-011 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): 24.42 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6657 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.594E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -12.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7244 Biowin2 (Non-Linear Model) : 0.3317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1094 (months ) Biowin4 (Primary Survey Model) : 3.2927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0437 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7456 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): 6.8E-009 Pa (5.1E-011 mm Hg) Log Koa (Koawin est ): 14.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 441 Octanol/air (Koa) model: 163 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 = 23.1198 E-12 cm3/molecule-sec Half-Life = 0.463 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.552 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 : 220.6 Log Koc: 2.344 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 = 1.341 (BCF = 21.91) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.65E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.855E+010 hours (2.856E+009 days) Half-Life from Model Lake : 7.478E+011 hours (3.116E+010 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.00281 11.1 1000 Water 13.1 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.47e+003 hr
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