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[(4-Benzoyl-1-methyl-1H-pyrrol-2-yl)methylene]malonic acid
CN1C=C(C=C1C=C(C(=O)O)C(=O)O)C(=O)C2=CC=CC=C2
InChI=1S/C16H13NO5/c1-17-9-11(14(18)10-5-3-2-4-6-10)7-12(17)8-13(15(19)20)16(21)22/h2-9H,1H3,(H,19,20)(H,21,22)
XZCMALXRWGOMGO-UHFFFAOYSA-N
CSID:9567289, http://www.chemspider.com/Chemical-Structure.9567289.html (accessed 01:02, Apr 27, 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) = 1.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.71 (Adapted Stein & Brown method) Melting Pt (deg C): 210.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-010 (Modified Grain method) Subcooled liquid VP: 3.52E-008 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): 2033 log Kow used: 1.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1679.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.84E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.303E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (KowWin est) Log Kaw used: -16.494 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8854 Biowin2 (Non-Linear Model) : 0.8008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2665 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1698 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3660 Biowin6 (MITI Non-Linear Model): 0.1069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2148 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): 4.69E-006 Pa (3.52E-008 mm Hg) Log Koa (Koawin est ): 17.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.639 Octanol/air (Koa) model: 1.84E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1893 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.244 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1421 Log Koc: 3.153 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 = 0.500 (BCF = 3.162) log Kow used: 1.38 (estimated) Volatilization from Water: Henry LC: 7.84E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.292E+015 hours (5.383E+013 days) Half-Life from Model Lake : 1.409E+016 hours (5.872E+014 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 9.27e-010 3.34 1000 Water 28.2 208 1000 Soil 71.8 416 1000 Sediment 0.0592 1.87e+003 0 Persistence Time: 414 hr
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