Try beta.chemspider
5-[(4-Nitro-1H-pyrazol-1-yl)methyl]-N-(1-phenylethyl)-2-furamide
CC(c1ccccc1)NC(=O)c2ccc(o2)Cn3cc(cn3)[N+](=O)[O-]
InChI=1S/C17H16N4O4/c1-12(13-5-3-2-4-6-13)19-17(22)16-8-7-15(25-16)11-20-10-14(9-18-20)21(23)24/h2-10,12H,11H2,1H3,(H,19,22)
VFIALPUYBASCKA-UHFFFAOYSA-N
CSID:3524136, http://www.chemspider.com/Chemical-Structure.3524136.html (accessed 20:50, Apr 29, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.12 (Adapted Stein & Brown method) Melting Pt (deg C): 222.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.73E-011 (Modified Grain method) Subcooled liquid VP: 7.53E-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): 17.72 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.448E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -13.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6187 Biowin2 (Non-Linear Model) : 0.5393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2453 (months ) Biowin4 (Primary Survey Model) : 3.4586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3524 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6404 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): 1E-006 Pa (7.53E-009 mm Hg) Log Koa (Koawin est ): 15.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99 Octanol/air (Koa) model: 966 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.4197 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.112 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.248E+004 Log Koc: 4.096 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 = 1.294 (BCF = 19.69) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 2.42E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.463E+011 hours (1.86E+010 days) Half-Life from Model Lake : 4.869E+012 hours (2.029E+011 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 2.36e-006 2.22 1000 Water 13.7 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 0.139 1.3e+004 0 Persistence Time: 2.44e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight