[1-(1-Hydroxy-2-propanyl)-2,5-dimethyl-1H-pyrrol-3-yl](phenyl)methanone
Cc1cc(c(n1C(C)CO)C)C(=O)c2ccccc2
InChI=1S/C16H19NO2/c1-11-9-15(13(3)17(11)12(2)10-18)16(19)14-7-5-4-6-8-14/h4-9,12,18H,10H2,1-3H3
SQHXEPLSVOTCES-UHFFFAOYSA-N
CSID:168730, http://www.chemspider.com/Chemical-Structure.168730.html (accessed 15:19, Apr 19, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.08 (Adapted Stein & Brown method) Melting Pt (deg C): 142.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-008 (Modified Grain method) Subcooled liquid VP: 3.61E-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): 46.74 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1071.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.681E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -9.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0280 Biowin2 (Non-Linear Model) : 0.9513 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6403 (weeks-months) Biowin4 (Primary Survey Model) : 3.4515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3568 Biowin6 (MITI Non-Linear Model): 0.2008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7404 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): 4.81E-005 Pa (3.61E-007 mm Hg) Log Koa (Koawin est ): 12.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0623 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.692 Mackay model : 0.833 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.1429 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.763 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 470.6 Log Koc: 2.673 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 = 0.211 (BCF = 1.627) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 5.48E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.714E+008 hours (7.141E+006 days) Half-Life from Model Lake : 1.87E+009 hours (7.79E+007 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 0.000152 1.63 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.371 8.1e+003 0 Persistence Time: 1.8e+003 hr
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