4-(sec-Butylsulfanyl)-1-methyl-3-phenyl-1H-pyrazol-5-amine
CCC(C)Sc1c(nn(c1N)C)c2ccccc2
InChI=1S/C14H19N3S/c1-4-10(2)18-13-12(16-17(3)14(13)15)11-8-6-5-7-9-11/h5-10H,4,15H2,1-3H3
WQECKYWGHPFPAU-UHFFFAOYSA-N
CSID:2339793, http://www.chemspider.com/Chemical-Structure.2339793.html (accessed 12:11, Oct 2, 2023)
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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.72 (Adapted Stein & Brown method) Melting Pt (deg C): 156.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.44E-007 (Modified Grain method) Subcooled liquid VP: 5.39E-006 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): 22.97 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.653E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -8.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5174 Biowin2 (Non-Linear Model) : 0.3077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months) Biowin4 (Primary Survey Model) : 3.3671 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1821 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0793 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): 0.000719 Pa (5.39E-006 mm Hg) Log Koa (Koawin est ): 11.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00417 Octanol/air (Koa) model: 0.116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.131 Mackay model : 0.25 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.6191 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.153 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.191 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2953 Log Koc: 3.470 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 = 1.959 (BCF = 91.03) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.483E+006 hours (2.701E+005 days) Half-Life from Model Lake : 7.073E+007 hours (2.947E+006 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.00128 4.31 1000 Water 11.7 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.755 8.1e+003 0 Persistence Time: 1.83e+003 hr
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