Try beta.chemspider
4-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
Cc1cc(c2c(c1)nc(o2)c3ccc(cc3)N)C
InChI=1S/C15H14N2O/c1-9-7-10(2)14-13(8-9)17-15(18-14)11-3-5-12(16)6-4-11/h3-8H,16H2,1-2H3
OUTZWQOQFBSEEH-UHFFFAOYSA-N
CSID:583629, http://www.chemspider.com/Chemical-Structure.583629.html (accessed 07:05, May 13, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.69 (Adapted Stein & Brown method) Melting Pt (deg C): 160.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-007 (Modified Grain method) Subcooled liquid VP: 5.71E-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): 20.54 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.755 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.587E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -9.032 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5097 Biowin2 (Non-Linear Model) : 0.2446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3879 (weeks-months) Biowin4 (Primary Survey Model) : 3.2585 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0222 Biowin6 (MITI Non-Linear Model): 0.0141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7579 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): 0.000761 Pa (5.71E-006 mm Hg) Log Koa (Koawin est ): 12.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00394 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.125 Mackay model : 0.24 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.2609 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.175 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.727E+004 Log Koc: 4.436 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 = 2.118 (BCF = 131.3) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 2.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.981E+007 hours (1.659E+006 days) Half-Life from Model Lake : 4.343E+008 hours (1.81E+007 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.000196 2.35 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.21 8.1e+003 0 Persistence Time: 1.85e+003 hr
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