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2-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-morpholinylsulfonyl)phenyl]acetamide
Cc1c(c(n(n1)CC(=O)Nc2cccc(c2)S(=O)(=O)N3CCOCC3)C)[N+](=O)[O-]
InChI=1S/C17H21N5O6S/c1-12-17(22(24)25)13(2)21(19-12)11-16(23)18-14-4-3-5-15(10-14)29(26,27)20-6-8-28-9-7-20/h3-5,10H,6-9,11H2,1-2H3,(H,18,23)
CUCVLUAUTRIEBN-UHFFFAOYSA-N
CSID:2736799, http://www.chemspider.com/Chemical-Structure.2736799.html (accessed 23:19, May 21, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.55 (Adapted Stein & Brown method) Melting Pt (deg C): 273.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 27.29 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1829 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.21E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.349E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -17.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2130 Biowin2 (Non-Linear Model) : 0.0061 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8812 (months ) Biowin4 (Primary Survey Model) : 3.1871 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3630 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7824 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 19.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 4.31E+006 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 = 114.4461 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.122 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 : 203.4 Log Koc: 2.308 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 = 0.665 (BCF = 4.626) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 8.21E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.467E+016 hours (6.114E+014 days) Half-Life from Model Lake : 1.601E+017 hours (6.67E+015 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 9.76e-008 2.24 1000 Water 28.4 1.44e+003 1000 Soil 71.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.69e+003 hr
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