Try beta.chemspider
3-(4-Benzyl-1-piperazinyl)-4-chloro-1-(2,3-dimethylphenyl)-1H-pyrrole-2,5-dione
Cc1cccc(c1C)N2C(=O)C(=C(C2=O)Cl)N3CCN(CC3)Cc4ccccc4
InChI=1S/C23H24ClN3O2/c1-16-7-6-10-19(17(16)2)27-22(28)20(24)21(23(27)29)26-13-11-25(12-14-26)15-18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3
GNLPYLGHZSNOAK-UHFFFAOYSA-N
CSID:1006735, http://www.chemspider.com/Chemical-Structure.1006735.html (accessed 05:43, Apr 25, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.55 (Adapted Stein & Brown method) Melting Pt (deg C): 260.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-013 (Modified Grain method) Subcooled liquid VP: 5.96E-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): 3.013 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.163 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.793E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -12.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.699 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2679 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4828 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4475 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5041 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1045 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): 7.95E-009 Pa (5.96E-011 mm Hg) Log Koa (Koawin est ): 15.699 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 378 Octanol/air (Koa) model: 1.23E+003 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 = 229.9729 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) 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 : 8.062E+004 Log Koc: 4.906 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 = 1.956 (BCF = 90.31) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.38E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.59E+010 hours (3.579E+009 days) Half-Life from Model Lake : 9.371E+011 hours (3.904E+010 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.000635 1.12 1000 Water 5.07 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.48 3.89e+004 0 Persistence Time: 7.21e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight