Try beta.chemspider
N-(2-Furylmethyl)-N~2~-(4-methylphenyl)-N~2~-{[4-(methylsulfanyl)phenyl]sulfonyl}glycinamide
Cc1ccc(cc1)N(CC(=O)NCc2ccco2)S(=O)(=O)c3ccc(cc3)SC
InChI=1S/C21H22N2O4S2/c1-16-5-7-17(8-6-16)23(15-21(24)22-14-18-4-3-13-27-18)29(25,26)20-11-9-19(28-2)10-12-20/h3-13H,14-15H2,1-2H3,(H,22,24)
FDJCZAAMPJEUPQ-UHFFFAOYSA-N
CSID:925926, http://www.chemspider.com/Chemical-Structure.925926.html (accessed 01:32, May 3, 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) = 3.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.64 (Adapted Stein & Brown method) Melting Pt (deg C): 266.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.42E-014 (Modified Grain method) Subcooled liquid VP: 2.88E-011 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): 0.9668 log Kow used: 3.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.48178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.762E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.88 (KowWin est) Log Kaw used: -11.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8074 Biowin2 (Non-Linear Model) : 0.5408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1187 (months ) Biowin4 (Primary Survey Model) : 3.3635 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3161 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2142 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): 3.84E-009 Pa (2.88E-011 mm Hg) Log Koa (Koawin est ): 15.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 781 Octanol/air (Koa) model: 553 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 = 135.5857 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.947 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 : 1.886E+005 Log Koc: 5.276 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 = 2.285 (BCF = 192.6) log Kow used: 3.88 (estimated) Volatilization from Water: Henry LC: 8.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.476E+010 hours (6.15E+008 days) Half-Life from Model Lake : 1.61E+011 hours (6.71E+009 days) Removal In Wastewater Treatment: Total removal: 24.90 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.62 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 0.0151 1.89 1000 Water 10.1 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 2.25 1.3e+004 0 Persistence Time: 2.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight