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2-{[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide
c1cc(ccc1NC(=O)CSc2nnnn2c3ccc(cc3)Cl)S(=O)(=O)N4CCCC4
InChI=1S/C19H19ClN6O3S2/c20-14-3-7-16(8-4-14)26-19(22-23-24-26)30-13-18(27)21-15-5-9-17(10-6-15)31(28,29)25-11-1-2-12-25/h3-10H,1-2,11-13H2,(H,21,27)
NXVGXMRYPHBESX-UHFFFAOYSA-N
CSID:11837343, http://www.chemspider.com/Chemical-Structure.11837343.html (accessed 22:06, Jul 7, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.90 (Adapted Stein & Brown method) Melting Pt (deg C): 301.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-016 (Modified Grain method) Subcooled liquid VP: 3.11E-013 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): 3.52 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.566E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -19.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5472 Biowin2 (Non-Linear Model) : 0.0424 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8799 (months ) Biowin4 (Primary Survey Model) : 3.1968 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3859 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3516 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): 4.15E-011 Pa (3.11E-013 mm Hg) Log Koa (Koawin est ): 22.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.23E+004 Octanol/air (Koa) model: 3.69E+009 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 = 25.2365 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.086 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 : 6.693E+005 Log Koc: 5.826 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 = 1.503 (BCF = 31.81) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 1.18E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.086E+018 hours (4.525E+016 days) Half-Life from Model Lake : 1.185E+019 hours (4.936E+017 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 4.02e-008 10.2 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.208 1.3e+004 0 Persistence Time: 2.61e+003 hr
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