Try beta.chemspider
1-[3-(Dimethylamino)propyl]-3-hydroxy-4-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)carbonyl]-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one
CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4cccc(c4)[N+](=O)[O-])CCCN(C)C)O
InChI=1S/C25H27N3O6/c1-15-12-18-13-17(8-9-20(18)34-15)23(29)21-22(16-6-4-7-19(14-16)28(32)33)27(25(31)24(21)30)11-5-10-26(2)3/h4,6-9,13-15,22,30H,5,10-12H2,1-3H3
WVWMAJVVHNAGCN-UHFFFAOYSA-N
CSID:12136295, http://www.chemspider.com/Chemical-Structure.12136295.html (accessed 20:26, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.98 (Adapted Stein & Brown method) Melting Pt (deg C): 284.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-018 (Modified Grain method) Subcooled liquid VP: 2.64E-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): 5.641 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.768E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -18.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.436 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) : -0.1904 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9798 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): 3.52E-013 Pa (2.64E-015 mm Hg) Log Koa (Koawin est ): 20.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E+006 Octanol/air (Koa) model: 6.7E+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 = 153.5474 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 5571 Log Koc: 3.746 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 = 0.203 (BCF = 1.597) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 1.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.75E+016 hours (3.229E+015 days) Half-Life from Model Lake : 8.454E+017 hours (3.523E+016 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 4.05e-005 1.56 1000 Water 16.9 4.32e+003 1000 Soil 83.1 8.64e+003 1000 Sediment 0.099 3.89e+004 0 Persistence Time: 3.81e+003 hr
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