6-tert-butyl-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine
CCOc1ccc(cc1)N2Cc3cc(ccc3OC2)C(C)(C)C
InChI=1S/C20H25NO2/c1-5-22-18-9-7-17(8-10-18)21-13-15-12-16(20(2,3)4)6-11-19(15)23-14-21/h6-12H,5,13-14H2,1-4H3
HSDPJXIDAJAJHV-UHFFFAOYSA-N
CSID:820436, http://www.chemspider.com/Chemical-Structure.820436.html (accessed 07:49, Apr 18, 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) = 6.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.63 (Adapted Stein & Brown method) Melting Pt (deg C): 150.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-007 (Modified Grain method) Subcooled liquid VP: 8.98E-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): 0.0667 log Kow used: 6.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.937E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.09 (KowWin est) Log Kaw used: -4.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4739 Biowin2 (Non-Linear Model) : 0.2967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9278 (months ) Biowin4 (Primary Survey Model) : 3.1112 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2315 Biowin6 (MITI Non-Linear Model): 0.0573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3046 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): 0.0012 Pa (8.98E-006 mm Hg) Log Koa (Koawin est ): 10.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00251 Octanol/air (Koa) model: 0.0134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.083 Mackay model : 0.167 Octanol/air (Koa) model: 0.518 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.5479 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.395E+004 Log Koc: 4.145 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 = 3.987 (BCF = 9700) log Kow used: 6.09 (estimated) Volatilization from Water: Henry LC: 5.5E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1880 hours (78.35 days) Half-Life from Model Lake : 2.066E+004 hours (860.9 days) Removal In Wastewater Treatment: Total removal: 92.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.73 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 0.0136 1.13 1000 Water 2.75 1.44e+003 1000 Soil 36 2.88e+003 1000 Sediment 61.3 1.3e+004 0 Persistence Time: 3.89e+003 hr
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