- Charge
4-(4-Carbamoylphenyl)-2,6-bis(2-methyl-2-propanyl)pyrylium
CC(C)(C)c1cc(cc([o+]1)C(C)(C)C)c2ccc(cc2)C(=O)N
InChI=1S/C20H25NO2/c1-19(2,3)16-11-15(12-17(23-16)20(4,5)6)13-7-9-14(10-8-13)18(21)22/h7-12H,1-6H3,(H-,21,22)/p+1
KKETVQMLDVMMGA-UHFFFAOYSA-O
CSID:3544465, http://www.chemspider.com/Chemical-Structure.3544465.html (accessed 04:05, Apr 20, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.89 (Adapted Stein & Brown method) Melting Pt (deg C): 181.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 0.04645 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.540E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4411 Biowin2 (Non-Linear Model) : 0.1013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0303 (months ) Biowin4 (Primary Survey Model) : 3.2955 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0922 Biowin6 (MITI Non-Linear Model): 0.0154 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4065 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 264.6748 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.097 Min Ozone Reaction: OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.148 Min Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.919E+004 Log Koc: 4.996 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 = 4.123 (BCF = 1.328e+004) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 2.54E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4076 hours (169.8 days) Half-Life from Model Lake : 4.461E+004 hours (1859 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.00221 0.19 1000 Water 2.35 1.44e+003 1000 Soil 34 2.88e+003 1000 Sediment 63.6 1.3e+004 0 Persistence Time: 4.09e+003 hr
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