Try beta.chemspider
4-(4,4-Diethyl-1,4-dihydro-2H-3,1-benzoxazin-2-yl)-N,N-diethylaniline
CCC1(c2ccccc2NC(O1)c3ccc(cc3)N(CC)CC)CC
InChI=1S/C22H30N2O/c1-5-22(6-2)19-11-9-10-12-20(19)23-21(25-22)17-13-15-18(16-14-17)24(7-3)8-4/h9-16,21,23H,5-8H2,1-4H3
NHHNMFAIGVYECQ-UHFFFAOYSA-N
CSID:4213303, http://www.chemspider.com/Chemical-Structure.4213303.html (accessed 21:27, Apr 28, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.56 (Adapted Stein & Brown method) Melting Pt (deg C): 181.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-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): 0.09882 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26395 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.127E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -6.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3839 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8406 (months ) Biowin4 (Primary Survey Model) : 2.7998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2130 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0528 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 ): 12.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0212 Octanol/air (Koa) model: 1.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.434 Mackay model : 0.629 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 334.6357 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.013 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 4.783E+004 Log Koc: 4.680 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 = 3.688 (BCF = 4873) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 2.51E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.292E+005 hours (1.788E+004 days) Half-Life from Model Lake : 4.682E+006 hours (1.951E+005 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.0063 0.767 1000 Water 3.85 1.44e+003 1000 Soil 48.6 2.88e+003 1000 Sediment 47.6 1.3e+004 0 Persistence Time: 3.75e+003 hr
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