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2-{[5-Benzyl-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dimethylphenyl)acetamide
O=C(Nc1cccc(c1C)C)CSc2nnc(n2n3cccc3)Cc4ccccc4
InChI=1S/C23H23N5OS/c1-17-9-8-12-20(18(17)2)24-22(29)16-30-23-26-25-21(15-19-10-4-3-5-11-19)28(23)27-13-6-7-14-27/h3-14H,15-16H2,1-2H3,(H,24,29)
JWEGOUUMULDXBY-UHFFFAOYSA-N
CSID:5600913, http://www.chemspider.com/Chemical-Structure.5600913.html (accessed 12:33, Apr 28, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.73 (Adapted Stein & Brown method) Melting Pt (deg C): 268.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-014 (Modified Grain method) Subcooled liquid VP: 2.39E-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): 0.775 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.622E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -20.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0510 Biowin2 (Non-Linear Model) : 0.9645 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0197 (months ) Biowin4 (Primary Survey Model) : 3.2501 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2281 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4981 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): 3.19E-009 Pa (2.39E-011 mm Hg) Log Koa (Koawin est ): 24.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 941 Octanol/air (Koa) model: 4.81E+011 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 = 161.3506 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 6.394E+006 Log Koc: 6.806 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 = 2.445 (BCF = 278.4) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.5E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.976E+018 hours (3.323E+017 days) Half-Life from Model Lake : 8.701E+019 hours (3.625E+018 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 4.83e-011 1.59 1000 Water 8.39 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.95e+003 hr
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