Try beta.chemspider
2-[4-(Ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-2-oxoethyl methyl 5-nitroisophthalate
CCOC(=O)c1c(c([nH]c1C)C(=O)COC(=O)c2cc(cc(c2)[N+](=O)[O-])C(=O)OC)C
InChI=1S/C20H20N2O9/c1-5-30-20(26)16-10(2)17(21-11(16)3)15(23)9-31-19(25)13-6-12(18(24)29-4)7-14(8-13)22(27)28/h6-8,21H,5,9H2,1-4H3
VZHJFRSICZYXDF-UHFFFAOYSA-N
CSID:1789054, http://www.chemspider.com/Chemical-Structure.1789054.html (accessed 09:57, Apr 26, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.66 (Adapted Stein & Brown method) Melting Pt (deg C): 230.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method) Subcooled liquid VP: 2.85E-009 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): 4.457 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 149.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.234E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -15.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.854 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8754 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3225 (weeks-months) Biowin4 (Primary Survey Model) : 3.6431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5944 Biowin6 (MITI Non-Linear Model): 0.0898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3913 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): 3.8E-007 Pa (2.85E-009 mm Hg) Log Koa (Koawin est ): 17.854 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89 Octanol/air (Koa) model: 1.75E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.2465 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.505 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7736 Log Koc: 3.889 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E+002 L/mol-sec Kb Half-Life at pH 8: 1.808 hours Kb Half-Life at pH 7: 18.078 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.484 (BCF = 3.05) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 1.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.339E+013 hours (3.474E+012 days) Half-Life from Model Lake : 9.097E+014 hours (3.79E+013 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.42 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 5.61e-008 5.01 1000 Water 14.9 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.156 8.1e+003 0 Persistence Time: 1.69e+003 hr
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