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1-Methyl-4-[(3-methylbutyl)sulfanyl]-3-phenyl-1H-pyrazol-5-amine
CC(C)CCSc1c(nn(c1N)C)c2ccccc2
InChI=1S/C15H21N3S/c1-11(2)9-10-19-14-13(17-18(3)15(14)16)12-7-5-4-6-8-12/h4-8,11H,9-10,16H2,1-3H3
XMVXQESQBHZDPK-UHFFFAOYSA-N
CSID:2339794, http://www.chemspider.com/Chemical-Structure.2339794.html (accessed 20:07, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.32 (Adapted Stein & Brown method) Melting Pt (deg C): 164.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method) Subcooled liquid VP: 2.81E-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): 7.282 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.175E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -8.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5108 Biowin2 (Non-Linear Model) : 0.2670 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4776 (weeks-months) Biowin4 (Primary Survey Model) : 3.3469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1744 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0533 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): 0.000375 Pa (2.81E-006 mm Hg) Log Koa (Koawin est ): 12.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00801 Octanol/air (Koa) model: 0.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.224 Mackay model : 0.39 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.6180 E-12 cm3/molecule-sec Half-Life = 0.203 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5199 Log Koc: 3.716 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 = 2.337 (BCF = 217.4) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.008E+006 hours (2.087E+005 days) Half-Life from Model Lake : 5.464E+007 hours (2.277E+006 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 0.0019 4.88 1000 Water 11.1 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.27 8.1e+003 0 Persistence Time: 1.87e+003 hr
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