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5-[(2-Chlorophenyl)hydrazono]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
c1ccc(c(c1)NN=C2C(=O)NC(=S)NC2=O)Cl
InChI=1S/C10H7ClN4O2S/c11-5-3-1-2-4-6(5)14-15-7-8(16)12-10(18)13-9(7)17/h1-4,14H,(H2,12,13,16,17,18)
PTNUIFBDZNZOGJ-UHFFFAOYSA-N
CSID:4542198, http://www.chemspider.com/Chemical-Structure.4542198.html (accessed 16:04, Jul 7, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.19 (Adapted Stein & Brown method) Melting Pt (deg C): 249.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.99E-013 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 674 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 363.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.514E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -10.438 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8508 Biowin2 (Non-Linear Model) : 0.9138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2594 (weeks-months) Biowin4 (Primary Survey Model) : 3.6854 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1634 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0837 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): 3.63E-008 Pa (2.72E-010 mm Hg) Log Koa (Koawin est ): 12.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 82.7 Octanol/air (Koa) model: 0.262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4549 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.472 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 48.25 Log Koc: 1.684 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 = 0.527 (BCF = 3.363) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 8.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+009 hours (4.593E+007 days) Half-Life from Model Lake : 1.203E+010 hours (5.011E+008 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0474 10.9 1000 Water 31.7 900 1000 Soil 68.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.17e+003 hr
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