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5,5'-[(3,4-Diethyl-1H-pyrrole-2,5-diyl)bis(methylene)]bis(4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid)
CCc1c(c([nH]c1Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)C(=O)O)C)CC)CC)CC)C(=O)O)C
InChI=1S/C26H35N3O4/c1-7-15-13(5)23(25(30)31)28-19(15)11-21-17(9-3)18(10-4)22(27-21)12-20-16(8-2)14(6)24(29-20)26(32)33/h27-29H,7-12H2,1-6H3,(H,30,31)(H,32,33)
AUDZWJHKEGBIFV-UHFFFAOYSA-N
CSID:4360540, http://www.chemspider.com/Chemical-Structure.4360540.html (accessed 11:19, May 18, 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) = 8.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.31 (Adapted Stein & Brown method) Melting Pt (deg C): 284.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.66E-015 (Modified Grain method) Subcooled liquid VP: 2.75E-012 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): 0.0001486 log Kow used: 8.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3279e-005 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 : 4.64E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.470E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.17 (KowWin est) Log Kaw used: -19.722 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3227 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7737 (months ) Biowin4 (Primary Survey Model) : 2.6606 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1329 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4253 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): 3.67E-010 Pa (2.75E-012 mm Hg) Log Koa (Koawin est ): 27.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.18E+003 Octanol/air (Koa) model: 1.91E+015 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 = 207.5851 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.618 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.609E+007 Log Koc: 7.207 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 = 1.000 (BCF = 10) log Kow used: 8.17 (estimated) Volatilization from Water: Henry LC: 4.64E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.687E+018 hours (1.12E+017 days) Half-Life from Model Lake : 2.932E+019 hours (1.222E+018 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 6.74e-010 1.24 1000 Water 1.16 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.7 1.3e+004 0 Persistence Time: 6.24e+003 hr
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