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N-[4-(4-Chlorophenoxy)phenyl]-3-nitro-4-(1-pyrrolidinyl)benzamide
c1cc(ccc1NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3)Oc4ccc(cc4)Cl
InChI=1S/C23H20ClN3O4/c24-17-4-8-19(9-5-17)31-20-10-6-18(7-11-20)25-23(28)16-3-12-21(22(15-16)27(29)30)26-13-1-2-14-26/h3-12,15H,1-2,13-14H2,(H,25,28)
FUEATEFVODNYPB-UHFFFAOYSA-N
CSID:2820562, http://www.chemspider.com/Chemical-Structure.2820562.html (accessed 12:08, May 9, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.51 (Adapted Stein & Brown method) Melting Pt (deg C): 267.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-014 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 0.003225 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00081747 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -12.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1884 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4882 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3657 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7748 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): 3.64E-009 Pa (2.73E-011 mm Hg) Log Koa (Koawin est ): 18.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 824 Octanol/air (Koa) model: 5.3E+005 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 = 43.3186 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.963 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 : 1.242E+005 Log Koc: 5.094 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 = 4.125 (BCF = 1.332e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 2.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.806E+010 hours (2.419E+009 days) Half-Life from Model Lake : 6.334E+011 hours (2.639E+010 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.00119 5.93 1000 Water 0.957 4.32e+003 1000 Soil 56.8 8.64e+003 1000 Sediment 42.3 3.89e+004 0 Persistence Time: 1.35e+004 hr
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