6-Hydroxy-7-methyl-4-[(2-methyl-1-piperidinyl)methyl]-2H-chromen-2-one
Cc1cc2c(cc1O)c(cc(=O)o2)CN3CCCCC3C
InChI=1S/C17H21NO3/c1-11-7-16-14(9-15(11)19)13(8-17(20)21-16)10-18-6-4-3-5-12(18)2/h7-9,12,19H,3-6,10H2,1-2H3
RQUGNXHNRZZRAX-UHFFFAOYSA-N
CSID:2982508, http://www.chemspider.com/Chemical-Structure.2982508.html (accessed 03:24, 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) = 3.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.53 (Adapted Stein & Brown method) Melting Pt (deg C): 182.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-009 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 1239 log Kow used: 3.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2057.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.49E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.423E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.11 (KowWin est) Log Kaw used: -10.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7501 Biowin2 (Non-Linear Model) : 0.9064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4311 (weeks-months) Biowin4 (Primary Survey Model) : 3.3453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3856 Biowin6 (MITI Non-Linear Model): 0.1378 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1165 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): 1.63E-005 Pa (1.22E-007 mm Hg) Log Koa (Koawin est ): 13.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.184 Octanol/air (Koa) model: 9.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.937 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.8717 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.751 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.911E+004 Log Koc: 4.281 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 = 1.696 (BCF = 49.67) log Kow used: 3.11 (estimated) Volatilization from Water: Henry LC: 8.49E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+009 hours (4.871E+007 days) Half-Life from Model Lake : 1.275E+010 hours (5.314E+008 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.61 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 6.43e-005 0.861 1000 Water 12.5 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.364 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight