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N'-[6,6-Dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]-3-methylbutanehydrazide
CC(C)CC(=O)NNc1c2c3c(sc2nc(n1)SC)COC(C3)(C)C
InChI=1S/C17H24N4O2S2/c1-9(2)6-12(22)20-21-14-13-10-7-17(3,4)23-8-11(10)25-15(13)19-16(18-14)24-5/h9H,6-8H2,1-5H3,(H,20,22)(H,18,19,21)
BXFNYGQLHKMLPM-UHFFFAOYSA-N
CSID:1527764, http://www.chemspider.com/Chemical-Structure.1527764.html (accessed 00:32, May 6, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 557.46 (Adapted Stein & Brown method) Melting Pt (deg C): 239.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.5E-012 (Modified Grain method) Subcooled liquid VP: 9.36E-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): 0.8273 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.723E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -15.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.370 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0898 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0626 (months ) Biowin4 (Primary Survey Model) : 3.0670 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8344 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4222 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): 1.25E-007 Pa (9.36E-010 mm Hg) Log Koa (Koawin est ): 19.370 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24 Octanol/air (Koa) model: 5.75E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 225.2414 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.570 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7082 Log Koc: 3.850 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 = 2.626 (BCF = 422.4) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 2.18E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.239E+013 hours (2.183E+012 days) Half-Life from Model Lake : 5.715E+014 hours (2.381E+013 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 1.49e-007 1.14 1000 Water 8.03 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 5.2 1.3e+004 0 Persistence Time: 3.02e+003 hr
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