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Ethyl 3,5-dimethyl-4-phenyl-1H-pyrrole-2-carboxylate
CCOC(=O)c1c(c(c([nH]1)C)c2ccccc2)C
InChI=1S/C15H17NO2/c1-4-18-15(17)14-10(2)13(11(3)16-14)12-8-6-5-7-9-12/h5-9,16H,4H2,1-3H3
XYPRHOAISYCPFQ-UHFFFAOYSA-N
CSID:4407496, http://www.chemspider.com/Chemical-Structure.4407496.html (accessed 21:04, Jul 10, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.80 (Adapted Stein & Brown method) Melting Pt (deg C): 129.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-006 (Modified Grain method) Subcooled liquid VP: 2.42E-005 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): 8.719 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.968E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -6.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.588 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0433 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6740 (weeks-months) Biowin4 (Primary Survey Model) : 3.5935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5059 Biowin6 (MITI Non-Linear Model): 0.4042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0482 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): 0.00323 Pa (2.42E-005 mm Hg) Log Koa (Koawin est ): 10.588 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00093 Octanol/air (Koa) model: 0.00951 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0325 Mackay model : 0.0692 Octanol/air (Koa) model: 0.432 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1582 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.065 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0509 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8172 Log Koc: 3.912 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.429 (BCF = 268.6) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 7.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.258E+005 hours (5241 days) Half-Life from Model Lake : 1.372E+006 hours (5.718E+004 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0406 4.13 1000 Water 12.3 900 1000 Soil 84.3 1.8e+003 1000 Sediment 3.34 8.1e+003 0 Persistence Time: 1.62e+003 hr
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