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- Double-bond stereo
(5Z)-5-({[3-(Diethylamino)propyl]amino}methylene)-1-(2,3-dimethylphenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
CCN(CC)CCCN/C=C\1/C(=O)NC(=O)N(C1=O)c2cccc(c2C)C
InChI=1S/C20H28N4O3/c1-5-23(6-2)12-8-11-21-13-16-18(25)22-20(27)24(19(16)26)17-10-7-9-14(3)15(17)4/h7,9-10,13,21H,5-6,8,11-12H2,1-4H3,(H,22,25,27)/b16-13-
WJIYJAHOQGLVHG-SSZFMOIBSA-N
CSID:4535914, http://www.chemspider.com/Chemical-Structure.4535914.html (accessed 23:13, Apr 28, 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) = 1.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 672.97 (Adapted Stein & Brown method) Melting Pt (deg C): 293.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-016 (Modified Grain method) Subcooled liquid VP: 8.79E-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): 602.5 log Kow used: 1.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 435.29 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.386E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.03 (KowWin est) Log Kaw used: -17.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6281 Biowin2 (Non-Linear Model) : 0.0963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9960 (months ) Biowin4 (Primary Survey Model) : 2.9286 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0858 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1940 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): 1.17E-010 Pa (8.79E-013 mm Hg) Log Koa (Koawin est ): 18.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.56E+004 Octanol/air (Koa) model: 3.66E+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 = 216.8828 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3468 Log Koc: 3.540 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 = 0.089 (BCF = 1.229) log Kow used: 1.03 (estimated) Volatilization from Water: Henry LC: 1.76E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.42E+015 hours (2.675E+014 days) Half-Life from Model Lake : 7.004E+016 hours (2.918E+015 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 4.07e-006 1.17 1000 Water 42.9 1.44e+003 1000 Soil 57 2.88e+003 1000 Sediment 0.0923 1.3e+004 0 Persistence Time: 1.29e+003 hr
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