Try beta.chemspider
2-{[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]oxy}ethyl phenylcarbamate
CCNc1nc(nc(n1)OCCOC(=O)Nc2ccccc2)NCC
InChI=1S/C16H22N6O3/c1-3-17-13-20-14(18-4-2)22-15(21-13)24-10-11-25-16(23)19-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,19,23)(H2,17,18,20,21,22)
BTYMCLLPYZAGLN-UHFFFAOYSA-N
CSID:1459311, http://www.chemspider.com/Chemical-Structure.1459311.html (accessed 08:08, May 22, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.49 (Adapted Stein & Brown method) Melting Pt (deg C): 199.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08E-009 (Modified Grain method) Subcooled liquid VP: 1.43E-007 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): 1.89 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.016E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4642 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8351 (months ) Biowin4 (Primary Survey Model) : 3.3493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1256 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0661 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): 1.91E-005 Pa (1.43E-007 mm Hg) Log Koa (Koawin est ): 17.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.157 Octanol/air (Koa) model: 8.57E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.85 Mackay model : 0.926 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.2353 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.753 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4662 Log Koc: 3.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.140E-002 L/mol-sec Kb Half-Life at pH 8: 1.026 years Kb Half-Life at pH 7: 10.261 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.169 (BCF = 147.7) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 9.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.128E+012 hours (4.7E+010 days) Half-Life from Model Lake : 1.231E+013 hours (5.127E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 4.09e-008 3.5 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight