4,6-Dichloro-5-nitropyrimidine
c1nc(c(c(n1)Cl)[N+](=O)[O-])Cl
InChI=1S/C4HCl2N3O2/c5-3-2(9(10)11)4(6)8-1-7-3/h1H
HCTISZQLTGAYOX-UHFFFAOYSA-N
CSID:19136, http://www.chemspider.com/Chemical-Structure.19136.html (accessed 03:28, Apr 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.43 (Adapted Stein & Brown method) Melting Pt (deg C): 92.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000984 (Modified Grain method) MP (exp database): 101.5 deg C Subcooled liquid VP: 0.00548 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): 2441 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1784.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -2.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0147 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1877 (months ) Biowin4 (Primary Survey Model) : 3.1288 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0320 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2780 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): 0.731 Pa (0.00548 mm Hg) Log Koa (Koawin est ): 4.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.11E-006 Octanol/air (Koa) model: 2.67E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000148 Mackay model : 0.000328 Octanol/air (Koa) model: 2.14E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0017 E-12 cm3/molecule-sec Half-Life = 6243.282 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.54 Log Koc: 1.752 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 = 0.106 (BCF = 1.277) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 2.52E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 33.78 hours (1.407 days) Half-Life from Model Lake : 485.3 hours (20.22 days) Removal In Wastewater Treatment: Total removal: 3.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 1.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.58 1.5e+005 1000 Water 48.4 1.44e+003 1000 Soil 43.9 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 632 hr
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