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5-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]-N-[4-(methylsulfamoyl)phenyl]-2-furamide
Cc1cc(n(n1)Cc2ccc(o2)C(=O)Nc3ccc(cc3)S(=O)(=O)NC)C
InChI=1S/C18H20N4O4S/c1-12-10-13(2)22(21-12)11-15-6-9-17(26-15)18(23)20-14-4-7-16(8-5-14)27(24,25)19-3/h4-10,19H,11H2,1-3H3,(H,20,23)
YPMMEPLXPKZOAZ-UHFFFAOYSA-N
CSID:3851497, http://www.chemspider.com/Chemical-Structure.3851497.html (accessed 07:00, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.93 (Adapted Stein & Brown method) Melting Pt (deg C): 254.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.56E-013 (Modified Grain method) Subcooled liquid VP: 1.43E-010 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): 15.24 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.224 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.529E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -13.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8821 Biowin2 (Non-Linear Model) : 0.7922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1368 (months ) Biowin4 (Primary Survey Model) : 3.3557 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2317 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2303 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): 1.91E-008 Pa (1.43E-010 mm Hg) Log Koa (Koawin est ): 16.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 157 Octanol/air (Koa) model: 1.2E+004 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 = 202.4708 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2835 Log Koc: 3.453 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 = 1.441 (BCF = 27.6) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 3.02E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.821E+012 hours (1.592E+011 days) Half-Life from Model Lake : 4.168E+013 hours (1.737E+012 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 1.71e-005 1.27 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.182 1.3e+004 0 Persistence Time: 2.57e+003 hr
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