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- Double-bond stereo
5-[(2,5-Dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-2-methyl-2-(2-methyl-2-propanyl)-1,3-dioxane-4,6-dione
Cc1cc(c(n1c2ccccc2)C)C=C3C(=O)OC(OC3=O)(C)C(C)(C)C
InChI=1S/C22H25NO4/c1-14-12-16(15(2)23(14)17-10-8-7-9-11-17)13-18-19(24)26-22(6,21(3,4)5)27-20(18)25/h7-13H,1-6H3/b18-13-
CIMVTJHWGXBEEK-AQTBWJFISA-N
CSID:1064389, http://www.chemspider.com/Chemical-Structure.1064389.html (accessed 15:07, Apr 26, 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) = 9.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.44 (Adapted Stein & Brown method) Melting Pt (deg C): 227.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-011 (Modified Grain method) Subcooled liquid VP: 3.65E-009 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): 1.598e-005 log Kow used: 9.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.33E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.413E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.93 (KowWin est) Log Kaw used: -11.587 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.517 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7905 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1156 (months ) Biowin4 (Primary Survey Model) : 3.3365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5817 Biowin6 (MITI Non-Linear Model): 0.2788 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9784 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): 4.87E-007 Pa (3.65E-009 mm Hg) Log Koa (Koawin est ): 21.517 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16 Octanol/air (Koa) model: 8.07E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.5864 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.607 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.67E+004 Log Koc: 4.669 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 = 0.792 (BCF = 6.197) log Kow used: 9.93 (estimated) Volatilization from Water: Henry LC: 6.33E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.773E+010 hours (7.388E+008 days) Half-Life from Model Lake : 1.934E+011 hours (8.059E+009 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 5.04e-005 1.11 1000 Water 1.15 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 56.8 1.3e+004 0 Persistence Time: 6.24e+003 hr
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