Try beta.chemspider
- Double-bond stereo
(5E)-5-(2,4-Dichlorobenzylidene)-1-(4-methylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Clc1ccc(c(Cl)c1)/C=C3/C(=O)N(c2ccc(cc2)C)C(=O)NC3=O
InChI=1S/C18H12Cl2N2O3/c1-10-2-6-13(7-3-10)22-17(24)14(16(23)21-18(22)25)8-11-4-5-12(19)9-15(11)20/h2-9H,1H3,(H,21,23,25)/b14-8+
LQQZJSSQTYPPRT-RIYZIHGNSA-N
CSID:5654751, http://www.chemspider.com/Chemical-Structure.5654751.html (accessed 09:02, May 4, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.72 (Adapted Stein & Brown method) Melting Pt (deg C): 291.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-012 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): 3.41 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.061926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.810E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -12.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2587 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8819 (months ) Biowin4 (Primary Survey Model) : 2.9072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2866 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0818 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): 1.52E-010 Pa (1.14E-012 mm Hg) Log Koa (Koawin est ): 16.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+004 Octanol/air (Koa) model: 4.88E+003 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 = 27.9093 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.599 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 4070 Log Koc: 3.610 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 = 2.100 (BCF = 126) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 5.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.108E+011 hours (8.783E+009 days) Half-Life from Model Lake : 2.3E+012 hours (9.582E+010 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0307 5.4 1000 Water 10 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 1.23 1.3e+004 0 Persistence Time: 2.47e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight