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2-[(3,5-Dimethyl-1H-pyrazol-4-yl)sulfanyl]aniline
Cc1c(c(n[nH]1)C)Sc2ccccc2N
InChI=1S/C11H13N3S/c1-7-11(8(2)14-13-7)15-10-6-4-3-5-9(10)12/h3-6H,12H2,1-2H3,(H,13,14)
OXZGNCVDJZPDAX-UHFFFAOYSA-N
CSID:612991, http://www.chemspider.com/Chemical-Structure.612991.html (accessed 08:01, Jul 27, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 407.61 (Adapted Stein & Brown method) Melting Pt (deg C): 158.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-007 (Modified Grain method) Subcooled liquid VP: 5.43E-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): 238.1 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 885.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.824E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -9.422 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.952 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5187 Biowin2 (Non-Linear Model) : 0.2977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4299 (weeks-months) Biowin4 (Primary Survey Model) : 3.2859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0178 Biowin6 (MITI Non-Linear Model): 0.0191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5670 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): 0.000724 Pa (5.43E-006 mm Hg) Log Koa (Koawin est ): 11.952 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00414 Octanol/air (Koa) model: 0.22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.13 Mackay model : 0.249 Octanol/air (Koa) model: 0.946 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.3839 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 501.2 Log Koc: 2.700 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 = 1.251 (BCF = 17.82) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 9.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.363E+007 hours (3.901E+006 days) Half-Life from Model Lake : 1.021E+009 hours (4.256E+007 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 9.02e-005 2.51 1000 Water 15.8 900 1000 Soil 84.1 1.8e+003 1000 Sediment 0.136 8.1e+003 0 Persistence Time: 1.66e+003 hr
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