1-(4-Nitrophenyl)-3-(3-pyridinylmethyl)urea
c1cc(cnc1)CNC(=O)Nc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C13H12N4O3/c18-13(15-9-10-2-1-7-14-8-10)16-11-3-5-12(6-4-11)17(19)20/h1-8H,9H2,(H2,15,16,18)
CLKZWXHKFXZIMA-UHFFFAOYSA-N
CSID:37276, http://www.chemspider.com/Chemical-Structure.37276.html (accessed 11:37, Mar 19, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.21 (Adapted Stein & Brown method) Melting Pt (deg C): 189.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-009 (Modified Grain method) MP (exp database): 224 dec deg C Subcooled liquid VP: 4.59E-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): 5841 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 402.12 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 : 1.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.079E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -14.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1583 Biowin2 (Non-Linear Model) : 0.0067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2137 (months ) Biowin4 (Primary Survey Model) : 3.3278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3089 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4923 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): 6.12E-005 Pa (4.59E-007 mm Hg) Log Koa (Koawin est ): 16.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.049 Octanol/air (Koa) model: 4.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.639 Mackay model : 0.797 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0802 E-12 cm3/molecule-sec Half-Life = 0.965 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.584 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.718 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1987 Log Koc: 3.298 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 = 0.907 (BCF = 8.074) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 1.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.25E+012 hours (2.188E+011 days) Half-Life from Model Lake : 5.728E+013 hours (2.387E+012 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 9.15e-009 23.2 1000 Water 21.3 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight