Try beta.chemspider
N'-{[(5,6-Dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}-2-thiophenecarbohydrazide
Cc1c(sc2c1c(=O)[nH]c(n2)SCC(=O)NNC(=O)c3cccs3)C
InChI=1S/C15H14N4O3S3/c1-7-8(2)25-14-11(7)13(22)16-15(17-14)24-6-10(20)18-19-12(21)9-4-3-5-23-9/h3-5H,6H2,1-2H3,(H,18,20)(H,19,21)(H,16,17,22)
OZWMMBMYCXZGSX-UHFFFAOYSA-N
CSID:4884120, http://www.chemspider.com/Chemical-Structure.4884120.html (accessed 02:29, Jul 8, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 787.22 (Adapted Stein & Brown method) Melting Pt (deg C): 346.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-019 (Modified Grain method) Subcooled liquid VP: 7.3E-016 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): 45.64 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6933e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.04E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -19.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8792 Biowin2 (Non-Linear Model) : 0.7777 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1235 (months ) Biowin4 (Primary Survey Model) : 3.3470 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5508 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7356 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): 9.73E-014 Pa (7.3E-016 mm Hg) Log Koa (Koawin est ): 21.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E+007 Octanol/air (Koa) model: 1E+009 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 = 50.1248 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.561 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 : 4398 Log Koc: 3.643 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 = 0.978 (BCF = 9.502) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 9.04E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286E+018 hours (5.36E+016 days) Half-Life from Model Lake : 1.403E+019 hours (5.847E+017 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 2.26e-005 5.12 1000 Water 19.5 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 0.0979 1.3e+004 0 Persistence Time: 2.07e+003 hr
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