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N-[2-(2-Methylphenyl)-1,3-benzoxazol-5-yl]-3-nitro-4-(1-pyrrolidinyl)benzamide
Cc1ccccc1c2nc3cc(ccc3o2)NC(=O)c4ccc(c(c4)[N+](=O)[O-])N5CCCC5
InChI=1S/C25H22N4O4/c1-16-6-2-3-7-19(16)25-27-20-15-18(9-11-23(20)33-25)26-24(30)17-8-10-21(22(14-17)29(31)32)28-12-4-5-13-28/h2-3,6-11,14-15H,4-5,12-13H2,1H3,(H,26,30)
SMZQCUMCLUNGSM-UHFFFAOYSA-N
CSID:2249939, http://www.chemspider.com/Chemical-Structure.2249939.html (accessed 16:25, Apr 23, 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) = 5.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 667.63 (Adapted Stein & Brown method) Melting Pt (deg C): 290.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-015 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 0.01114 log Kow used: 5.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00082167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.056E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.60 (KowWin est) Log Kaw used: -15.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2914 Biowin2 (Non-Linear Model) : 0.0087 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6679 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5475 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8268 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): 1.63E-010 Pa (1.22E-012 mm Hg) Log Koa (Koawin est ): 20.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+004 Octanol/air (Koa) model: 1.69E+008 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 = 54.7694 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.343 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 : 1.858E+006 Log Koc: 6.269 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 = 3.613 (BCF = 4106) log Kow used: 5.60 (estimated) Volatilization from Water: Henry LC: 1.41E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.735E+013 hours (3.639E+012 days) Half-Life from Model Lake : 9.529E+014 hours (3.97E+013 days) Removal In Wastewater Treatment: Total removal: 89.42 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.67 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 2.61e-005 4.69 1000 Water 1.79 4.32e+003 1000 Soil 68.5 8.64e+003 1000 Sediment 29.7 3.89e+004 0 Persistence Time: 1.15e+004 hr
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