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4-[2-(4-Chlorophenyl)ethyl]-1H-pyrrole-2-carboxylic acid
C1=CC(=CC=C1CCC2=CNC(=C2)C(=O)O)Cl
InChI=1S/C13H12ClNO2/c14-11-5-3-9(4-6-11)1-2-10-7-12(13(16)17)15-8-10/h3-8,15H,1-2H2,(H,16,17)
JXYKONJPFAHRTG-UHFFFAOYSA-N
CSID:9474655, http://www.chemspider.com/Chemical-Structure.9474655.html (accessed 00:26, Aug 6, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.88 (Adapted Stein & Brown method) Melting Pt (deg C): 160.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-007 (Modified Grain method) Subcooled liquid VP: 5.65E-006 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): 6.772 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1124 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 : 1.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.121E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -9.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7325 Biowin2 (Non-Linear Model) : 0.7358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3789 (weeks-months) Biowin4 (Primary Survey Model) : 3.1928 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2903 Biowin6 (MITI Non-Linear Model): 0.1207 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1168 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): 0.000753 Pa (5.65E-006 mm Hg) Log Koa (Koawin est ): 13.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00398 Octanol/air (Koa) model: 5.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.126 Mackay model : 0.242 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.6962 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1602 Log Koc: 3.205 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: 4.15 (estimated) Volatilization from Water: Henry LC: 1.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.782E+007 hours (2.409E+006 days) Half-Life from Model Lake : 6.308E+008 hours (2.628E+007 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.000134 2.43 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.59 8.1e+003 0 Persistence Time: 1.91e+003 hr
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