4-{[5-(Cyclohexyloxy)[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide
C1CCC(CC1)OC2=NC3=NC=NN3C(=C2)NC4=CC=C(C=C4)S(=O)(=O)N
InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)
RPJIMTALCNCQLV-UHFFFAOYSA-N
CSID:9749376, http://www.chemspider.com/Chemical-Structure.9749376.html (accessed 20:11, Nov 30, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.02 (Adapted Stein & Brown method) Melting Pt (deg C): 242.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-012 (Modified Grain method) Subcooled liquid VP: 6.73E-010 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): 32.51 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3814.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.70E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.732E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -14.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.033 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4608 Biowin2 (Non-Linear Model) : 0.1029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1477 (months ) Biowin4 (Primary Survey Model) : 3.2560 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2456 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3969 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): 8.97E-008 Pa (6.73E-010 mm Hg) Log Koa (Koawin est ): 17.033 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.4 Octanol/air (Koa) model: 2.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.5762 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.417 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 : 1.753E+004 Log Koc: 4.244 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 = 1.144 (BCF = 13.94) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 5.7E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.024E+013 hours (8.435E+011 days) Half-Life from Model Lake : 2.208E+014 hours (9.202E+012 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 7.28e-007 2.83 1000 Water 16 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.114 1.3e+004 0 Persistence Time: 2.28e+003 hr
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