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N-[4-(4-Morpholinylsulfonyl)phenyl]-4-nitro-1H-pyrazole-3-carboxamide
c1cc(ccc1NC(=O)c2c(c[nH]n2)[N+](=O)[O-])S(=O)(=O)N3CCOCC3
InChI=1S/C14H15N5O6S/c20-14(13-12(19(21)22)9-15-17-13)16-10-1-3-11(4-2-10)26(23,24)18-5-7-25-8-6-18/h1-4,9H,5-8H2,(H,15,17)(H,16,20)
BLYSRPZXBHAHHS-UHFFFAOYSA-N
CSID:12530506, http://www.chemspider.com/Chemical-Structure.12530506.html (accessed 10:28, May 5, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.54 (Adapted Stein & Brown method) Melting Pt (deg C): 276.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-014 (Modified Grain method) Subcooled liquid VP: 7.63E-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): 506 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.259E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -18.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.046 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1237 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1239 (months ) Biowin4 (Primary Survey Model) : 3.3848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3619 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1603 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): 1.02E-009 Pa (7.63E-012 mm Hg) Log Koa (Koawin est ): 19.046 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.95E+003 Octanol/air (Koa) model: 2.73E+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 = 80.3411 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.598 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 : 16.83 Log Koc: 1.226 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 = 0.500 (BCF = 3.162) log Kow used: 0.59 (estimated) Volatilization from Water: Henry LC: 8.55E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+017 hours (5.572E+015 days) Half-Life from Model Lake : 1.459E+018 hours (6.079E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.19e-008 3.19 1000 Water 46.8 1.44e+003 1000 Soil 53.1 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
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