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1-(3,5-Dimethoxyphenyl)-3-[4-(4-nitrophenyl)-1-piperazinyl]-2,5-pyrrolidinedione
COc1cc(cc(c1)OC)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C22H24N4O6/c1-31-18-11-17(12-19(13-18)32-2)25-21(27)14-20(22(25)28)24-9-7-23(8-10-24)15-3-5-16(6-4-15)26(29)30/h3-6,11-13,20H,7-10,14H2,1-2H3
UEIJKRKGRDANRM-UHFFFAOYSA-N
CSID:2202422, http://www.chemspider.com/Chemical-Structure.2202422.html (accessed 11:39, May 12, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.44 (Adapted Stein & Brown method) Melting Pt (deg C): 283.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-015 (Modified Grain method) Subcooled liquid VP: 3.28E-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): 45.56 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.762E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -15.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0861 Biowin2 (Non-Linear Model) : 0.0033 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4304 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6821 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3956 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5594 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): 4.37E-010 Pa (3.28E-012 mm Hg) Log Koa (Koawin est ): 16.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.86E+003 Octanol/air (Koa) model: 1.22E+004 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 = 345.9184 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.263 Min 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 : 7522 Log Koc: 3.876 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 = 0.368 (BCF = 2.335) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 1.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.016E+014 hours (4.231E+012 days) Half-Life from Model Lake : 1.108E+015 hours (4.616E+013 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 4.67e-005 0.742 1000 Water 40 4.32e+003 1000 Soil 59.9 8.64e+003 1000 Sediment 0.0988 3.89e+004 0 Persistence Time: 1.95e+003 hr
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