6-Methyl-N-phenyl-3,4-dihydro-2H-pyran-5-carboxamide
CC1=C(CCCO1)C(=O)Nc2ccccc2
InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)
YPCALTGLHFLNGA-UHFFFAOYSA-N
CSID:30211, http://www.chemspider.com/Chemical-Structure.30211.html (accessed 16:14, Sep 28, 2023)
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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.75 (Adapted Stein & Brown method) Melting Pt (deg C): 143.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-006 (Modified Grain method) MP (exp database): 110.5 deg C Subcooled liquid VP: 1.74E-005 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): 591.4 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 600 mg/L (40 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4273.9 mg/L Wat Sol (Exper. database match) = 600.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.35E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.213E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -7.750 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6350 Biowin2 (Non-Linear Model) : 0.7280 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6782 (weeks-months) Biowin4 (Primary Survey Model) : 3.7348 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2945 Biowin6 (MITI Non-Linear Model): 0.1627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6876 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): 0.00232 Pa (1.74E-005 mm Hg) Log Koa (Koawin est ): 9.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00129 Octanol/air (Koa) model: 0.00166 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0446 Mackay model : 0.0938 Octanol/air (Koa) model: 0.117 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.0214 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.222 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968746 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 79.96 Log Koc: 1.903 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 = 0.904 (BCF = 8.024) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 4.35E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.984E+006 hours (8.266E+004 days) Half-Life from Model Lake : 2.164E+007 hours (9.018E+005 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.00368 0.57 1000 Water 22.5 900 1000 Soil 77.4 1.8e+003 1000 Sediment 0.0956 8.1e+003 0 Persistence Time: 1.35e+003 hr
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