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- Double-bond stereo
5,5'-[(1E)-1-Propen-1-yl-3-ylidene]bis(1,3-diethyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione)
CCN1C(=O)C(C(=O)N(C1=S)CC)/C=C/C=C2C(=O)N(C(=S)N(C2=O)CC)CC
InChI=1S/C19H24N4O4S2/c1-5-20-14(24)12(15(25)21(6-2)18(20)28)10-9-11-13-16(26)22(7-3)19(29)23(8-4)17(13)27/h9-12H,5-8H2,1-4H3/b10-9+
VJYNRXFXHKIGLT-MDZDMXLPSA-N
CSID:16273310, http://www.chemspider.com/Chemical-Structure.16273310.html (accessed 15:28, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 774.22 (Adapted Stein & Brown method) Melting Pt (deg C): 340.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-019 (Modified Grain method) Subcooled liquid VP: 1.65E-015 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): 8.332 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.923E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -16.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3803 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0176 (months ) Biowin4 (Primary Survey Model) : 4.0396 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1502 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8309 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): 2.2E-013 Pa (1.65E-015 mm Hg) Log Koa (Koawin est ): 19.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+007 Octanol/air (Koa) model: 1.06E+007 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 = 100.3530 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.279 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 4080 Log Koc: 3.611 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 = 1.407 (BCF = 25.55) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 3.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.946E+015 hours (1.644E+014 days) Half-Life from Model Lake : 4.305E+016 hours (1.794E+015 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 0.00253 1.72 1000 Water 12.6 1.44e+003 1000 Soil 87.2 2.88e+003 1000 Sediment 0.175 1.3e+004 0 Persistence Time: 2.46e+003 hr
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