Try beta.chemspider
2-Chloro-2-phenyl-1-(2,2,4,7-tetramethyl-1(2H)-quinolinyl)ethanone
Cc1ccc2c(c1)N(C(C=C2C)(C)C)C(=O)C(c3ccccc3)Cl
InChI=1S/C21H22ClNO/c1-14-10-11-17-15(2)13-21(3,4)23(18(17)12-14)20(24)19(22)16-8-6-5-7-9-16/h5-13,19H,1-4H3
BKKBOZYPFQOIQR-UHFFFAOYSA-N
CSID:3120560, http://www.chemspider.com/Chemical-Structure.3120560.html (accessed 22:38, May 5, 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) = 5.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.93 (Adapted Stein & Brown method) Melting Pt (deg C): 180.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-008 (Modified Grain method) Subcooled liquid VP: 6.57E-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): 0.07665 log Kow used: 5.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.335E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.82 (KowWin est) Log Kaw used: -6.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.742 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6833 Biowin2 (Non-Linear Model) : 0.4192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9558 (months ) Biowin4 (Primary Survey Model) : 3.2451 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0012 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2769 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): 8.76E-005 Pa (6.57E-007 mm Hg) Log Koa (Koawin est ): 12.742 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0342 Octanol/air (Koa) model: 1.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.553 Mackay model : 0.733 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.5452 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.065 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 Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.402E+004 Log Koc: 4.924 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 = 3.780 (BCF = 6024) log Kow used: 5.82 (estimated) Volatilization from Water: Henry LC: 2.93E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.684E+005 hours (1.535E+004 days) Half-Life from Model Lake : 4.019E+006 hours (1.675E+005 days) Removal In Wastewater Treatment: Total removal: 91.21 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.45 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 0.00835 1.04 1000 Water 3.38 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 51 1.3e+004 0 Persistence Time: 3.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight