N-Methyl-N-{4-[2-(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)hydrazino]phenyl}acetamide
CC(=O)N(C)c1ccc(cc1)NN=C2C(=O)NC(=O)NC2=O
InChI=1S/C13H13N5O4/c1-7(19)18(2)9-5-3-8(4-6-9)16-17-10-11(20)14-13(22)15-12(10)21/h3-6,16H,1-2H3,(H2,14,15,20,21,22)
YDSXFDPEABXCEC-UHFFFAOYSA-N
CSID:4743293, http://www.chemspider.com/Chemical-Structure.4743293.html (accessed 06:53, Apr 18, 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) = -0.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.07 (Adapted Stein & Brown method) Melting Pt (deg C): 297.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-016 (Modified Grain method) Subcooled liquid VP: 5.03E-013 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): 8.197e+004 log Kow used: -0.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52281 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.235E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.99 (KowWin est) Log Kaw used: -18.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8133 Biowin2 (Non-Linear Model) : 0.8011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4748 (weeks-months) Biowin4 (Primary Survey Model) : 3.6156 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0298 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2727 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): 6.71E-011 Pa (5.03E-013 mm Hg) Log Koa (Koawin est ): 17.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.47E+004 Octanol/air (Koa) model: 1.63E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.9748 E-12 cm3/molecule-sec Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.139 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 497.5 Log Koc: 2.697 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 = 0.500 (BCF = 3.162) log Kow used: -0.99 (estimated) Volatilization from Water: Henry LC: 3.76E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.712E+017 hours (1.13E+016 days) Half-Life from Model Lake : 2.958E+018 hours (1.233E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.08e-007 10.3 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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