Try beta.chemspider
4-[3,5-Dimethyl-1-(4-methylbenzyl)-1H-pyrazol-4-yl]-5-[2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1ccc(cc1)Cn2c(c(c(n2)C)n3c(nnc3S)CCn4c(cc(n4)[N+](=O)[O-])C)C
InChI=1S/C21H24N8O2S/c1-13-5-7-17(8-6-13)12-27-16(4)20(15(3)24-27)28-18(22-23-21(28)32)9-10-26-14(2)11-19(25-26)29(30)31/h5-8,11H,9-10,12H2,1-4H3,(H,23,32)
IZURUCTYHKGFBD-UHFFFAOYSA-N
CSID:12538350, http://www.chemspider.com/Chemical-Structure.12538350.html (accessed 01:25, Apr 24, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.93 (Adapted Stein & Brown method) Melting Pt (deg C): 266.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-014 (Modified Grain method) Subcooled liquid VP: 3E-011 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): 0.04352 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17527 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.263E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -15.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5004 Biowin2 (Non-Linear Model) : 0.0456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6553 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7438 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6768 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4454 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): 4E-009 Pa (3E-011 mm Hg) Log Koa (Koawin est ): 20.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 750 Octanol/air (Koa) model: 6.97E+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 = 54.2891 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.364 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 : 1.462E+006 Log Koc: 6.165 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 = 3.022 (BCF = 1053) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 5.83E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.136E+014 hours (8.901E+012 days) Half-Life from Model Lake : 2.331E+015 hours (9.711E+013 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 4.78e-007 4.73 1000 Water 3.17 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 9.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight