Phenyl(4-phenyl-1H-pyrrol-3-yl)methanone
c1ccc(cc1)c2c[nH]cc2C(=O)c3ccccc3
InChI=1S/C17H13NO/c19-17(14-9-5-2-6-10-14)16-12-18-11-15(16)13-7-3-1-4-8-13/h1-12,18H
BGUXLYQCKMLUIN-UHFFFAOYSA-N
CSID:739097, http://www.chemspider.com/Chemical-Structure.739097.html (accessed 12:49, Mar 29, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.05 (Adapted Stein & Brown method) Melting Pt (deg C): 152.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-007 (Modified Grain method) Subcooled liquid VP: 3.57E-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): 14.01 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.072 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.134E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -7.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.789 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8928 Biowin2 (Non-Linear Model) : 0.9335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6742 (weeks-months) Biowin4 (Primary Survey Model) : 3.4785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1928 Biowin6 (MITI Non-Linear Model): 0.0880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2646 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): 0.000476 Pa (3.57E-006 mm Hg) Log Koa (Koawin est ): 11.789 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0063 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.185 Mackay model : 0.335 Octanol/air (Koa) model: 0.924 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.3666 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.26 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.253E+004 Log Koc: 4.353 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 = 1.384 (BCF = 24.19) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.668E+006 hours (1.528E+005 days) Half-Life from Model Lake : 4.002E+007 hours (1.667E+006 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00225 1.43 1000 Water 11.4 900 1000 Soil 86.9 1.8e+003 1000 Sediment 1.68 8.1e+003 0 Persistence Time: 1.82e+003 hr
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