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7-Chloro-2-[4-(2-methyl-2-propanyl)phenyl]-4H-3,1-benzoxazin-4-one
CC(C)(C)c1ccc(cc1)c2nc3cc(ccc3c(=O)o2)Cl
InChI=1S/C18H16ClNO2/c1-18(2,3)12-6-4-11(5-7-12)16-20-15-10-13(19)8-9-14(15)17(21)22-16/h4-10H,1-3H3
QOWWZYDIMLCSQA-UHFFFAOYSA-N
CSID:606097, http://www.chemspider.com/Chemical-Structure.606097.html (accessed 12:59, May 21, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.52 (Adapted Stein & Brown method) Melting Pt (deg C): 171.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.19E-008 (Modified Grain method) Subcooled liquid VP: 1.06E-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): 0.2932 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033972 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.492E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -4.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4770 Biowin2 (Non-Linear Model) : 0.2802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2607 (weeks-months) Biowin4 (Primary Survey Model) : 3.3699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2437 Biowin6 (MITI Non-Linear Model): 0.0241 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1820 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): 0.000141 Pa (1.06E-006 mm Hg) Log Koa (Koawin est ): 10.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 0.00248 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.165 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.1728 E-12 cm3/molecule-sec Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.290830 E-17 cm3/molecule-sec Half-Life = 3.940 Days (at 7E11 mol/cm3) Half-Life = 94.571 Hrs Fraction sorbed to airborne particulates (phi): 0.532 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.951E+004 Log Koc: 4.597 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 = 3.394 (BCF = 2480) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 5.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2051 hours (85.48 days) Half-Life from Model Lake : 2.253E+004 hours (938.7 days) Removal In Wastewater Treatment: Total removal: 85.55 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.81 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 0.109 4.76 1000 Water 8.48 900 1000 Soil 53.4 1.8e+003 1000 Sediment 38 8.1e+003 0 Persistence Time: 1.77e+003 hr
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