Try beta.chemspider
N-(2-Chloro-4-fluorophenyl)-2,5-dimethyl-4-(1-pyrrolidinylcarbonyl)-1H-pyrrole-3-sulfonamide
Cc1c(c(c([nH]1)C)S(=O)(=O)Nc2ccc(cc2Cl)F)C(=O)N3CCCC3
InChI=1S/C17H19ClFN3O3S/c1-10-15(17(23)22-7-3-4-8-22)16(11(2)20-10)26(24,25)21-14-6-5-12(19)9-13(14)18/h5-6,9,20-21H,3-4,7-8H2,1-2H3
MNKRSJUEORSVOR-UHFFFAOYSA-N
CSID:20401816, http://www.chemspider.com/Chemical-Structure.20401816.html (accessed 18:07, Jul 1, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.80 (Adapted Stein & Brown method) Melting Pt (deg C): 233.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 7.437 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.36E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.428E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -13.585 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1157 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4981 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1873 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1408 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6440 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): 2.49E-007 Pa (1.87E-009 mm Hg) Log Koa (Koawin est ): 16.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12 Octanol/air (Koa) model: 1.08E+004 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 = 173.4213 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.740 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9697 Log Koc: 3.987 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 = 1.658 (BCF = 45.52) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 6.36E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.841E+012 hours (7.67E+010 days) Half-Life from Model Lake : 2.008E+013 hours (8.367E+011 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 9.58e-007 1.48 1000 Water 6.48 4.32e+003 1000 Soil 93.3 8.64e+003 1000 Sediment 0.213 3.89e+004 0 Persistence Time: 6.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight