Try beta.chemspider
N-(4-Nitrophenyl)-2-{[4-(tetrahydro-2-furanylmethyl)-5-(2-thienyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
c1cc(sc1)c2nnc(n2CC3CCCO3)SCC(=O)Nc4ccc(cc4)[N+](=O)[O-]
InChI=1S/C19H19N5O4S2/c25-17(20-13-5-7-14(8-6-13)24(26)27)12-30-19-22-21-18(16-4-2-10-29-16)23(19)11-15-3-1-9-28-15/h2,4-8,10,15H,1,3,9,11-12H2,(H,20,25)
VNHQJMDRDIGDMU-UHFFFAOYSA-N
CSID:12792523, http://www.chemspider.com/Chemical-Structure.12792523.html (accessed 00:13, May 10, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 661.42 (Adapted Stein & Brown method) Melting Pt (deg C): 288.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-015 (Modified Grain method) Subcooled liquid VP: 1.78E-012 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): 0.3425 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.680E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -18.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0932 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9822 (months ) Biowin4 (Primary Survey Model) : 3.2923 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4448 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1397 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): 2.37E-010 Pa (1.78E-012 mm Hg) Log Koa (Koawin est ): 21.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+004 Octanol/air (Koa) model: 2.09E+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 = 44.2415 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.901 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 : 7.958E+004 Log Koc: 4.901 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 = 2.255 (BCF = 179.7) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.99E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.21E+016 hours (2.587E+015 days) Half-Life from Model Lake : 6.775E+017 hours (2.823E+016 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 9.84e-008 5.8 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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