1-(4-Biphenylylmethyl)-1H-pyrrole-2-carboxylic acid
O=C(O)c1cccn1Cc3ccc(c2ccccc2)cc3
InChI=1S/C18H15NO2/c20-18(21)17-7-4-12-19(17)13-14-8-10-16(11-9-14)15-5-2-1-3-6-15/h1-12H,13H2,(H,20,21)
TWEMLNAJPZATPH-UHFFFAOYSA-N
CSID:8057762, http://www.chemspider.com/Chemical-Structure.8057762.html (accessed 16:07, Jun 8, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.62 (Adapted Stein & Brown method) Melting Pt (deg C): 187.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.08E-009 (Modified Grain method) Subcooled liquid VP: 4E-007 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): 1.376 log Kow used: 4.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35343 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 : 2.41E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.143E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.78 (KowWin est) Log Kaw used: -9.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9205 Biowin2 (Non-Linear Model) : 0.9642 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6962 (weeks-months) Biowin4 (Primary Survey Model) : 3.4603 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3070 Biowin6 (MITI Non-Linear Model): 0.1521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1673 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): 5.33E-005 Pa (4E-007 mm Hg) Log Koa (Koawin est ): 13.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0562 Octanol/air (Koa) model: 15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.67 Mackay model : 0.818 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.6980 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.583 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.744 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.068E+004 Log Koc: 4.316 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: 4.78 (estimated) Volatilization from Water: Henry LC: 2.41E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.046E+007 hours (1.686E+006 days) Half-Life from Model Lake : 4.414E+008 hours (1.839E+007 days) Removal In Wastewater Treatment: Total removal: 69.53 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.91 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 0.000589 5.16 1000 Water 9.12 900 1000 Soil 78 1.8e+003 1000 Sediment 12.9 8.1e+003 0 Persistence Time: 2.1e+003 hr
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