Try beta.chemspider
- Double-bond stereo
6-[(2E)-2-(4-Chlorobenzylidene)-1-methylhydrazino]-3-methyl-2,4(1H,3H)-pyrimidinedione
O=C2NC(/N(\N=C\c1ccc(Cl)cc1)C)=C\C(=O)N2C
InChI=1S/C13H13ClN4O2/c1-17-12(19)7-11(16-13(17)20)18(2)15-8-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,16,20)/b15-8+
WIEILEAIGWTWDX-OVCLIPMQSA-N
CSID:7866620, http://www.chemspider.com/Chemical-Structure.7866620.html (accessed 00:45, Jul 6, 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) = 0.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.27 (Adapted Stein & Brown method) Melting Pt (deg C): 212.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-010 (Modified Grain method) Subcooled liquid VP: 2.86E-008 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): 2656 log Kow used: 0.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 248.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.235E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.83 (KowWin est) Log Kaw used: -9.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4258 Biowin2 (Non-Linear Model) : 0.0406 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3457 (weeks-months) Biowin4 (Primary Survey Model) : 3.2601 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1224 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1475 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): 3.81E-006 Pa (2.86E-008 mm Hg) Log Koa (Koawin est ): 10.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.787 Octanol/air (Koa) model: 0.00891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.984 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3624 E-12 cm3/molecule-sec Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2268 Log Koc: 3.356 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: 0.83 (estimated) Volatilization from Water: Henry LC: 4.55E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.202E+008 hours (9.173E+006 days) Half-Life from Model Lake : 2.402E+009 hours (1.001E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00266 12.8 1000 Water 42.3 900 1000 Soil 57.6 1.8e+003 1000 Sediment 0.0867 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight