[3-Formyl-2,2,5,5-tetramethyl-4-(phenylethynyl)-2,5-dihydro-1H-pyrrol-1-yl]oxidanyl
CC1(C(=C(C(N1[O])(C)C)C#Cc2ccccc2)C=O)C
InChI=1S/C17H18NO2/c1-16(2)14(11-10-13-8-6-5-7-9-13)15(12-19)17(3,4)18(16)20/h5-9,12H,1-4H3
QOVQRKWCVPWPHL-UHFFFAOYSA-N
CSID:9475129, http://www.chemspider.com/Chemical-Structure.9475129.html (accessed 15:03, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.07 (Adapted Stein & Brown method) Melting Pt (deg C): 184.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 139.3 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1384.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.615E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -10.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.068 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6642 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2240 (months ) Biowin4 (Primary Survey Model) : 3.3538 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5002 Biowin6 (MITI Non-Linear Model): 0.2631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2871 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 13.068 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 2.87 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.1371 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.064000 E-17 cm3/molecule-sec Half-Life = 17.906 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.341E+004 Log Koc: 4.127 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 = 1.213 (BCF = 16.32) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 6.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.52E+009 hours (6.335E+007 days) Half-Life from Model Lake : 1.659E+010 hours (6.911E+008 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.000337 1.64 1000 Water 14.9 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 0.123 1.3e+004 0 Persistence Time: 2.34e+003 hr
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