Try beta.chemspider
2,5-Difluoro-N-[4-(6-methoxy-3-pyridazinyl)phenyl]benzenesulfonamide
Fc1cc(c(F)cc1)S(=O)(=O)Nc3ccc(c2nnc(OC)cc2)cc3
InChI=1S/C17H13F2N3O3S/c1-25-17-9-8-15(20-21-17)11-2-5-13(6-3-11)22-26(23,24)16-10-12(18)4-7-14(16)19/h2-10,22H,1H3
DIUJBWIQPIVDOX-UHFFFAOYSA-N
CSID:5871301, http://www.chemspider.com/Chemical-Structure.5871301.html (accessed 12:53, Aug 7, 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) = 3.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.29 (Adapted Stein & Brown method) Melting Pt (deg C): 231.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-011 (Modified Grain method) Subcooled liquid VP: 2.59E-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): 6.676 log Kow used: 3.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.347 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.00E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.160E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.28 (KowWin est) Log Kaw used: -9.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9202 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4932 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4073 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1062 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0757 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): 3.45E-007 Pa (2.59E-009 mm Hg) Log Koa (Koawin est ): 12.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.69 Octanol/air (Koa) model: 1.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.2927 E-12 cm3/molecule-sec Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8399 Log Koc: 3.924 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 = 1.826 (BCF = 66.91) log Kow used: 3.28 (estimated) Volatilization from Water: Henry LC: 7E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+008 hours (6.77E+006 days) Half-Life from Model Lake : 1.773E+009 hours (7.385E+007 days) Removal In Wastewater Treatment: Total removal: 8.91 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.76 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 0.00619 7.71 1000 Water 5.67 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.335 3.89e+004 0 Persistence Time: 6.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight