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5-(Methylsulfanyl)-2-propyl-1,2-dihydro-3,4-pyridazinedione
CCCn1c(=O)c(=O)c(c[nH]1)SC
InChI=1S/C8H12N2O2S/c1-3-4-10-8(12)7(11)6(13-2)5-9-10/h5,9H,3-4H2,1-2H3
QNHMUKSKRPFYNI-UHFFFAOYSA-N
CSID:649265, http://www.chemspider.com/Chemical-Structure.649265.html (accessed 05:07, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.07 (Adapted Stein & Brown method) Melting Pt (deg C): 142.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-006 (Modified Grain method) Subcooled liquid VP: 3.93E-005 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): 8438 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.932E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -12.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6522 Biowin2 (Non-Linear Model) : 0.5412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7566 (weeks ) Biowin4 (Primary Survey Model) : 3.5588 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1508 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6554 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): 0.00524 Pa (3.93E-005 mm Hg) Log Koa (Koawin est ): 11.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000573 Octanol/air (Koa) model: 0.0578 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0203 Mackay model : 0.0438 Octanol/air (Koa) model: 0.822 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.0361 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.222 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): 0.032 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.74 Log Koc: 1.273 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: -0.70 (estimated) Volatilization from Water: Henry LC: 2.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.003E+010 hours (1.668E+009 days) Half-Life from Model Lake : 4.366E+011 hours (1.819E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.99e-007 2.41 1000 Water 38.9 360 1000 Soil 61 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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