Try beta.chemspider
N-Cyclohexyl-2-{[(3,4-difluorophenyl)sulfonyl]amino}benzamide
c1ccc(c(c1)C(=O)NC2CCCCC2)NS(=O)(=O)c3ccc(c(c3)F)F
InChI=1S/C19H20F2N2O3S/c20-16-11-10-14(12-17(16)21)27(25,26)23-18-9-5-4-8-15(18)19(24)22-13-6-2-1-3-7-13/h4-5,8-13,23H,1-3,6-7H2,(H,22,24)
UTWYDDKINNCFKI-UHFFFAOYSA-N
CSID:1773617, http://www.chemspider.com/Chemical-Structure.1773617.html (accessed 03:07, Jul 8, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.82 (Adapted Stein & Brown method) Melting Pt (deg C): 236.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 0.4634 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.582E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -10.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8501 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4594 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5110 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1313 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9604 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 15.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.6617 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.016 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 : 5820 Log Koc: 3.765 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 = 2.775 (BCF = 596.2) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 5.21E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.232E+009 hours (9.299E+007 days) Half-Life from Model Lake : 2.435E+010 hours (1.014E+009 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000859 4.03 1000 Water 3.61 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.64 3.89e+004 0 Persistence Time: 8.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight