3-[4-(4-Nitrophenoxy)phenyl]-1H-pyrazole-1-carboxamide
C1=CC(=CC=C1C2=NN(C=C2)C(=O)N)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI=1S/C16H12N4O4/c17-16(21)19-10-9-15(18-19)11-1-5-13(6-2-11)24-14-7-3-12(4-8-14)20(22)23/h1-10H,(H2,17,21)
TXAVIYCBJUQLRV-UHFFFAOYSA-N
CSID:7994415, http://www.chemspider.com/Chemical-Structure.7994415.html (accessed 12:09, Mar 20, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.21 (Adapted Stein & Brown method) Melting Pt (deg C): 233.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-011 (Modified Grain method) Subcooled liquid VP: 2.05E-009 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): 8.237 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.061E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -12.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4200 Biowin2 (Non-Linear Model) : 0.1351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2548 (weeks-months) Biowin4 (Primary Survey Model) : 3.3486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1628 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1543 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): 2.73E-007 Pa (2.05E-009 mm Hg) Log Koa (Koawin est ): 16.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11 Octanol/air (Koa) model: 2.96E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.8184 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.893 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2049 Log Koc: 3.312 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 = 1.681 (BCF = 47.93) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 2.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.234E+011 hours (1.764E+010 days) Half-Life from Model Lake : 4.619E+012 hours (1.925E+011 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.27e-005 3.78 1000 Water 12.5 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.349 8.1e+003 0 Persistence Time: 1.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight