- Double-bond stereo
3-{2,4-Dimethyl-5-[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid
Cc1c(c([nH]c1/C=C\2/c3ccccc3NC2=O)C)CCC(=O)O
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-
NHFDRBXTEDBWCZ-ZROIWOOFSA-N
CSID:4486261, http://www.chemspider.com/Chemical-Structure.4486261.html (accessed 10:30, Mar 19, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.27 (Adapted Stein & Brown method) Melting Pt (deg C): 239.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-012 (Modified Grain method) Subcooled liquid VP: 9.47E-010 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): 14.52 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.285E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -16.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0466 Biowin2 (Non-Linear Model) : 0.9751 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5992 (weeks-months) Biowin4 (Primary Survey Model) : 3.7854 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2123 Biowin6 (MITI Non-Linear Model): 0.0481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8396 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): 1.26E-007 Pa (9.47E-010 mm Hg) Log Koa (Koawin est ): 19.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.8 Octanol/air (Koa) model: 2.08E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.2174 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1308 Log Koc: 3.117 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: 3.36 (estimated) Volatilization from Water: Henry LC: 6.62E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.558E+015 hours (6.492E+013 days) Half-Life from Model Lake : 1.7E+016 hours (7.082E+014 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 7.39e-009 0.548 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.617 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight