1-Hexyl-3-(4-methyl-2-pyridinyl)urea
O=C(Nc1nccc(c1)C)NCCCCCC CopyCopied
InChI=1S/C13H21N3O/c1-3-4-5-6-8-15-13(17)16-12-10-11(2)7-9-14-12/h7,9-10H,3-6,8H2,1-2H3,(H2,14,15,16,17) CopyCopied
VEYHCGLXBRUEJB-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
N-hexyl[(4-methyl(2-pyridyl))amino]carboxamide
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 381.00 (Adapted Stein & Brown method) Melting Pt (deg C): 144.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-006 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 22.67 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 870.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.022E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -9.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6440 Biowin2 (Non-Linear Model) : 0.6106 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6884 (weeks-months) Biowin4 (Primary Survey Model) : 3.6900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2921 Biowin6 (MITI Non-Linear Model): 0.1309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5517 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): 0.0032 Pa (2.4E-005 mm Hg) Log Koa (Koawin est ): 13.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000937 Octanol/air (Koa) model: 9.75 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0328 Mackay model : 0.0698 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.5334 E-12 cm3/molecule-sec Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.945 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1481 Log Koc: 3.171 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 = 2.094 (BCF = 124.2) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 2.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.415E+008 hours (1.423E+007 days) Half-Life from Model Lake : 3.726E+009 hours (1.552E+008 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 2.01e-005 7.89 1000 Water 11.4 900 1000 Soil 87.5 1.8e+003 1000 Sediment 1.13 8.1e+003 0 Persistence Time: 1.85e+003 hr
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