3-(4-Amino-3-iodophenyl)-3-ethyl-2,6-piperidinedione
CCC1(CCC(=O)NC1=O)c2ccc(c(c2)I)N
InChI=1S/C13H15IN2O2/c1-2-13(6-5-11(17)16-12(13)18)8-3-4-10(15)9(14)7-8/h3-4,7H,2,5-6,15H2,1H3,(H,16,17,18)
XHFAYYNIDUTZDS-UHFFFAOYSA-N
CSID:159593, http://www.chemspider.com/Chemical-Structure.159593.html (accessed 11:28, Mar 29, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.73 (Adapted Stein & Brown method) Melting Pt (deg C): 244.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-012 (Modified Grain method) Subcooled liquid VP: 5.09E-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): 110.9 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 395.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.92E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.094E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -10.795 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5993 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0156 (months ) Biowin4 (Primary Survey Model) : 2.9421 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7136 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3559 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): 6.79E-008 Pa (5.09E-010 mm Hg) Log Koa (Koawin est ): 12.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.2 Octanol/air (Koa) model: 1.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.0356 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.915 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 : 548.8 Log Koc: 2.739 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 = 0.831 (BCF = 6.773) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 3.92E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.827E+009 hours (1.178E+008 days) Half-Life from Model Lake : 3.084E+010 hours (1.285E+009 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.00761 3.83 1000 Water 23.7 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.82e+003 hr
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