Try beta.chemspider
N-[5-(Butyrylamino)-2-chlorophenyl]-4-(4-morpholinyl)-3-nitrobenzamide
CCCC(=O)Nc1ccc(c(c1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3)Cl
InChI=1S/C21H23ClN4O5/c1-2-3-20(27)23-15-5-6-16(22)17(13-15)24-21(28)14-4-7-18(19(12-14)26(29)30)25-8-10-31-11-9-25/h4-7,12-13H,2-3,8-11H2,1H3,(H,23,27)(H,24,28)
APXAMNWWACXSMV-UHFFFAOYSA-N
CSID:2250046, http://www.chemspider.com/Chemical-Structure.2250046.html (accessed 04:52, Jul 6, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.75 (Adapted Stein & Brown method) Melting Pt (deg C): 296.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.89E-016 (Modified Grain method) Subcooled liquid VP: 6.17E-013 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): 4.856 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028787 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.132E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -14.954 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0850 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4635 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4014 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3283 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): 8.23E-011 Pa (6.17E-013 mm Hg) Log Koa (Koawin est ): 17.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.65E+004 Octanol/air (Koa) model: 6.67E+004 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 = 119.2731 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.076 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 : 4027 Log Koc: 3.605 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 = 1.208 (BCF = 16.16) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 2.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.55E+013 hours (1.896E+012 days) Half-Life from Model Lake : 4.964E+014 hours (2.068E+013 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.000253 2.15 1000 Water 12.6 4.32e+003 1000 Soil 87.3 8.64e+003 1000 Sediment 0.11 3.89e+004 0 Persistence Time: 4.6e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight