Try beta.chemspider
N-[4-(1-Azepanylsulfonyl)phenyl]-5-(3-fluoro-4-methylphenyl)-1,2-oxazole-3-carboxamide
Cc1ccc(cc1F)c2cc(no2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCCCCC4
InChI=1S/C23H24FN3O4S/c1-16-6-7-17(14-20(16)24)22-15-21(26-31-22)23(28)25-18-8-10-19(11-9-18)32(29,30)27-12-4-2-3-5-13-27/h6-11,14-15H,2-5,12-13H2,1H3,(H,25,28)
KQEMUCPNQRUXMB-UHFFFAOYSA-N
CSID:12261811, http://www.chemspider.com/Chemical-Structure.12261811.html (accessed 08:11, Jun 17, 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.91 (Adapted Stein & Brown method) Melting Pt (deg C): 280.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.83E-015 (Modified Grain method) Subcooled liquid VP: 4.59E-012 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): 0.01875 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.193E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -13.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0154 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6521 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2794 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5871 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): 6.12E-010 Pa (4.59E-012 mm Hg) Log Koa (Koawin est ): 19.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.9E+003 Octanol/air (Koa) model: 4.37E+006 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 = 39.9218 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.215 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.521E+005 Log Koc: 5.655 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 = 3.675 (BCF = 4736) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 6.58E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.903E+012 hours (7.93E+010 days) Half-Life from Model Lake : 2.076E+013 hours (8.651E+011 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.000292 6.43 1000 Water 1.65 4.32e+003 1000 Soil 66.6 8.64e+003 1000 Sediment 31.8 3.89e+004 0 Persistence Time: 1.18e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight