Try beta.chemspider
({4-Methyl-5-[4-(propionylamino)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
CCC(=O)Nc1ccc(cc1)c2nnc(n2C)SCC(=O)O
InChI=1S/C14H16N4O3S/c1-3-11(19)15-10-6-4-9(5-7-10)13-16-17-14(18(13)2)22-8-12(20)21/h4-7H,3,8H2,1-2H3,(H,15,19)(H,20,21)
BEDOISAVOUOCPP-UHFFFAOYSA-N
CSID:826353, http://www.chemspider.com/Chemical-Structure.826353.html (accessed 01:04, Apr 30, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.25 (Adapted Stein & Brown method) Melting Pt (deg C): 238.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-012 (Modified Grain method) Subcooled liquid VP: 1.01E-009 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): 447.4 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8009.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.636E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -16.472 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8779 Biowin2 (Non-Linear Model) : 0.8574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8016 (weeks ) Biowin4 (Primary Survey Model) : 3.9765 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1994 Biowin6 (MITI Non-Linear Model): 0.0348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0339 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): 1.35E-007 Pa (1.01E-009 mm Hg) Log Koa (Koawin est ): 18.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.3 Octanol/air (Koa) model: 2.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3211 E-12 cm3/molecule-sec Half-Life = 0.655 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.864 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 742.8 Log Koc: 2.871 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 = 0.500 (BCF = 3.162) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 8.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.27E+015 hours (5.293E+013 days) Half-Life from Model Lake : 1.386E+016 hours (5.774E+014 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 2.41e-008 15.7 1000 Water 28.6 360 1000 Soil 71.3 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 656 hr
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