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6-Chloro-5,7-dimethyl-4-[(2-methyl-1-piperidinyl)methyl]-2H-chromen-2-one
Cc1cc2c(c(c1Cl)C)c(cc(=O)o2)CN3CCCCC3C
InChI=1S/C18H22ClNO2/c1-11-8-15-17(13(3)18(11)19)14(9-16(21)22-15)10-20-7-5-4-6-12(20)2/h8-9,12H,4-7,10H2,1-3H3
WBCDOZMPCKMONV-UHFFFAOYSA-N
CSID:580795, http://www.chemspider.com/Chemical-Structure.580795.html (accessed 02:14, Apr 27, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.29 (Adapted Stein & Brown method) Melting Pt (deg C): 167.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.79E-008 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 32.2 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.416 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.260E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -4.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4528 Biowin2 (Non-Linear Model) : 0.1781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2046 (months ) Biowin4 (Primary Survey Model) : 3.2266 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1750 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8820 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): 0.000191 Pa (1.43E-006 mm Hg) Log Koa (Koawin est ): 8.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0157 Octanol/air (Koa) model: 0.000153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.362 Mackay model : 0.557 Octanol/air (Koa) model: 0.0121 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.7409 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.158817 E-17 cm3/molecule-sec Half-Life = 0.113 Days (at 7E11 mol/cm3) Half-Life = 2.707 Hrs Fraction sorbed to airborne particulates (phi): 0.46 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.957E+004 Log Koc: 4.292 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 = 2.431 (BCF = 269.8) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 4.62E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2268 hours (94.51 days) Half-Life from Model Lake : 2.489E+004 hours (1037 days) Removal In Wastewater Treatment: Total removal: 33.37 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0228 0.824 1000 Water 13.2 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 4.68 1.3e+004 0 Persistence Time: 1.7e+003 hr
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