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N-[4-(Cyanomethyl)phenyl]-N~2~-(4-ethoxyphenyl)-N~2~-{[4-(methylsulfanyl)phenyl]sulfonyl}glycinamide
CCOc1ccc(cc1)N(CC(=O)Nc2ccc(cc2)CC#N)S(=O)(=O)c3ccc(cc3)SC
InChI=1S/C25H25N3O4S2/c1-3-32-22-10-8-21(9-11-22)28(34(30,31)24-14-12-23(33-2)13-15-24)18-25(29)27-20-6-4-19(5-7-20)16-17-26/h4-15H,3,16,18H2,1-2H3,(H,27,29)
IZNVVNFHYOMRPF-UHFFFAOYSA-N
CSID:877309, http://www.chemspider.com/Chemical-Structure.877309.html (accessed 04:43, Jun 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 717.61 (Adapted Stein & Brown method) Melting Pt (deg C): 314.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-017 (Modified Grain method) Subcooled liquid VP: 5.62E-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): 0.1099 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.875E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -15.466 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1607 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9092 (months ) Biowin4 (Primary Survey Model) : 3.3500 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2262 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8134 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): 7.49E-012 Pa (5.62E-014 mm Hg) Log Koa (Koawin est ): 19.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E+005 Octanol/air (Koa) model: 1.11E+007 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 = 35.2116 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.645 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 : 2.227E+005 Log Koc: 5.348 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 = 2.525 (BCF = 335.2) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 8.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.559E+014 hours (6.496E+012 days) Half-Life from Model Lake : 1.701E+015 hours (7.087E+013 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.00149 7.29 1000 Water 8.27 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 3.93 1.3e+004 0 Persistence Time: 2.96e+003 hr
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