Try beta.chemspider
4-[4-(Allyloxy)-2-methylbenzoyl]-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one
Cc1cc(ccc1C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCN(C)C)O)OCC=C
InChI=1S/C25H27N3O6/c1-5-13-34-19-9-10-20(16(2)14-19)23(29)21-22(17-7-6-8-18(15-17)28(32)33)27(12-11-26(3)4)25(31)24(21)30/h5-10,14-15,22,30H,1,11-13H2,2-4H3
VSKAQGNWVIISHN-UHFFFAOYSA-N
CSID:11887657, http://www.chemspider.com/Chemical-Structure.11887657.html (accessed 06:16, May 10, 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) = 2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.46 (Adapted Stein & Brown method) Melting Pt (deg C): 282.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.62E-018 (Modified Grain method) Subcooled liquid VP: 3.96E-015 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): 5.118 log Kow used: 2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.726E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.31 (KowWin est) Log Kaw used: -17.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5779 Biowin2 (Non-Linear Model) : 0.1042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6964 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1010 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0876 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4103 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): 5.28E-013 Pa (3.96E-015 mm Hg) Log Koa (Koawin est ): 20.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.68E+006 Octanol/air (Koa) model: 4.45E+007 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 = 201.3422 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 Hrs 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 : 5452 Log Koc: 3.737 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 = 0.242 (BCF = 1.744) log Kow used: 2.31 (estimated) Volatilization from Water: Henry LC: 2.76E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.577E+016 hours (1.907E+015 days) Half-Life from Model Lake : 4.993E+017 hours (2.08E+016 days) Removal In Wastewater Treatment: Total removal: 2.66 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.56 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 4.29e-005 1.15 1000 Water 15.8 4.32e+003 1000 Soil 84.1 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 3.99e+003 hr
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