Try beta.chemspider
N-{[5-(3-Chloro-2-methylphenyl)-2-furyl]methyl}-2-methoxyethanamine
Cc1c(cccc1Cl)c2ccc(o2)CNCCOC
InChI=1S/C15H18ClNO2/c1-11-13(4-3-5-14(11)16)15-7-6-12(19-15)10-17-8-9-18-2/h3-7,17H,8-10H2,1-2H3
ATZZLNLBQFOGIU-UHFFFAOYSA-N
CSID:3912623, http://www.chemspider.com/Chemical-Structure.3912623.html (accessed 15:33, Jul 26, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 375.04 (Adapted Stein & Brown method) Melting Pt (deg C): 131.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-006 (Modified Grain method) Subcooled liquid VP: 3.33E-005 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): 141.7 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.404E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -7.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2931 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3152 (weeks-months) Biowin4 (Primary Survey Model) : 3.2438 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0469 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5300 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): 0.00444 Pa (3.33E-005 mm Hg) Log Koa (Koawin est ): 10.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000676 Octanol/air (Koa) model: 0.0178 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0238 Mackay model : 0.0513 Octanol/air (Koa) model: 0.588 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.3336 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.03E+004 Log Koc: 4.013 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 = 2.061 (BCF = 115.2) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 1.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.476E+005 hours (3.115E+004 days) Half-Life from Model Lake : 8.155E+006 hours (3.398E+005 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.00859 1.46 1000 Water 12.3 900 1000 Soil 86.6 1.8e+003 1000 Sediment 1.11 8.1e+003 0 Persistence Time: 1.68e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight