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2-Amino-5-[(3,4-dichlorobenzyl)(nitroso)amino]-6-methyl-4(1H)-pyrimidinone
Cc1c(c(=O)nc([nH]1)N)N(Cc2ccc(c(c2)Cl)Cl)N=O
InChI=1S/C12H11Cl2N5O2/c1-6-10(11(20)17-12(15)16-6)19(18-21)5-7-2-3-8(13)9(14)4-7/h2-4H,5H2,1H3,(H3,15,16,17,20)
PEIKJWVEUBBCQR-UHFFFAOYSA-N
CSID:510132, http://www.chemspider.com/Chemical-Structure.510132.html (accessed 07:57, Apr 26, 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) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.54 (Adapted Stein & Brown method) Melting Pt (deg C): 255.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-012 (Modified Grain method) Subcooled liquid VP: 4.92E-010 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): 846.4 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7345e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.703E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -15.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2980 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6757 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0621 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4870 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3417 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): 6.56E-008 Pa (4.92E-010 mm Hg) Log Koa (Koawin est ): 16.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 45.7 Octanol/air (Koa) model: 1.8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.6773 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.192 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 1.888E+005 Log Koc: 5.276 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 = 0.198 (BCF = 1.576) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 4.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.151E+014 hours (8.964E+012 days) Half-Life from Model Lake : 2.347E+015 hours (9.779E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.19e-007 2.17 1000 Water 44.5 4.32e+003 1000 Soil 55.4 8.64e+003 1000 Sediment 0.101 3.89e+004 0 Persistence Time: 1.78e+003 hr
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