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N-(2-Methyl-1-propionyl-1,2,3,4-tetrahydro-4-quinolinyl)-4-nitro-N-phenylbenzamide
CCC(=O)N1c2ccccc2C(CC1C)N(c3ccccc3)C(=O)c4ccc(cc4)[N+](=O)[O-]
InChI=1S/C26H25N3O4/c1-3-25(30)27-18(2)17-24(22-11-7-8-12-23(22)27)28(20-9-5-4-6-10-20)26(31)19-13-15-21(16-14-19)29(32)33/h4-16,18,24H,3,17H2,1-2H3
KEYHOQMTHHQDPU-UHFFFAOYSA-N
CSID:2354219, http://www.chemspider.com/Chemical-Structure.2354219.html (accessed 01:54, Apr 27, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.37 (Adapted Stein & Brown method) Melting Pt (deg C): 265.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.59E-014 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 0.1727 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.565E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -10.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7798 Biowin2 (Non-Linear Model) : 0.7996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9631 (months ) Biowin4 (Primary Survey Model) : 3.5152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3621 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7168 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): 4.4E-009 Pa (3.3E-011 mm Hg) Log Koa (Koawin est ): 15.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 682 Octanol/air (Koa) model: 311 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 = 49.8916 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.573 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 : 2.623E+005 Log Koc: 5.419 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 = 2.534 (BCF = 342) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 3.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.029E+009 hours (1.679E+008 days) Half-Life from Model Lake : 4.396E+010 hours (1.832E+009 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.0408 5.15 1000 Water 9.65 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 4.7 1.3e+004 0 Persistence Time: 2.43e+003 hr
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