Try beta.chemspider
3,4-Dimethyl-N-(2-oxo-2-{[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]amino}ethyl)benzamide
Cc1ccc(cc1C)C(=O)NCC(=O)Nc2cccc(c2)S(=O)(=O)NC3=NCCCCC3
InChI=1S/C23H28N4O4S/c1-16-10-11-18(13-17(16)2)23(29)25-15-22(28)26-19-7-6-8-20(14-19)32(30,31)27-21-9-4-3-5-12-24-21/h6-8,10-11,13-14H,3-5,9,12,15H2,1-2H3,(H,24,27)(H,25,29)(H,26,28)
DOHCEXWJNTXWGK-UHFFFAOYSA-N
CSID:4163953, http://www.chemspider.com/Chemical-Structure.4163953.html (accessed 05:35, May 22, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.80 (Adapted Stein & Brown method) Melting Pt (deg C): 317.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-017 (Modified Grain method) Subcooled liquid VP: 3.83E-014 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): 0.2085 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9109 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.705E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.461 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0598 Biowin2 (Non-Linear Model) : 0.9553 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9321 (months ) Biowin4 (Primary Survey Model) : 3.4628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1044 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2853 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): 5.11E-012 Pa (3.83E-014 mm Hg) Log Koa (Koawin est ): 18.461 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87E+005 Octanol/air (Koa) model: 7.1E+005 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 = 23.7879 E-12 cm3/molecule-sec Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.396 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 : 6.183E+004 Log Koc: 4.791 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 = 2.738 (BCF = 546.5) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.127E+012 hours (2.136E+011 days) Half-Life from Model Lake : 5.593E+013 hours (2.331E+012 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0444 10.8 1000 Water 8.52 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 7.67 1.3e+004 0 Persistence Time: 2.73e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight