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2-Amino-N-[2-(3,4-dimethylphenoxy)ethyl]benzamide
CC1=C(C=C(C=C1)OCCNC(=O)C2=CC=CC=C2N)C
InChI=1S/C17H20N2O2/c1-12-7-8-14(11-13(12)2)21-10-9-19-17(20)15-5-3-4-6-16(15)18/h3-8,11H,9-10,18H2,1-2H3,(H,19,20)
AHUUZNYJMRKOAM-UHFFFAOYSA-N
CSID:5634416, http://www.chemspider.com/Chemical-Structure.5634416.html (accessed 12:57, Apr 25, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.52 (Adapted Stein & Brown method) Melting Pt (deg C): 203.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-009 (Modified Grain method) Subcooled liquid VP: 9.01E-008 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): 9.802 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.504E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -12.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8298 Biowin2 (Non-Linear Model) : 0.9592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1738 (months ) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2696 Biowin6 (MITI Non-Linear Model): 0.0842 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1912 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): 1.2E-005 Pa (9.01E-008 mm Hg) Log Koa (Koawin est ): 16.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.25 Octanol/air (Koa) model: 2.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.9 Mackay model : 0.952 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.1300 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1723 Log Koc: 3.236 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 = 2.175 (BCF = 149.6) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.2E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.227E+010 hours (3.428E+009 days) Half-Life from Model Lake : 8.975E+011 hours (3.74E+010 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 8.11e-007 1.33 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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