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Methyl 4-(butyrylamino)-5-methyl-2-nitrobenzoate
CCCC(=O)Nc1cc(c(cc1C)C(=O)OC)N(=O)=O
InChI=1S/C13H16N2O5/c1-4-5-12(16)14-10-7-11(15(18)19)9(6-8(10)2)13(17)20-3/h6-7H,4-5H2,1-3H3,(H,14,16)
PIRIKRLQSYTPJN-UHFFFAOYSA-N
CSID:11251113, http://www.chemspider.com/Chemical-Structure.11251113.html (accessed 01:03, 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) = 2.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.80 (Adapted Stein & Brown method) Melting Pt (deg C): 187.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) Subcooled liquid VP: 6.25E-007 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): 24.8 log Kow used: 2.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.859E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.83 (KowWin est) Log Kaw used: -10.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.734 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7481 Biowin2 (Non-Linear Model) : 0.9795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4213 (weeks-months) Biowin4 (Primary Survey Model) : 3.7008 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3186 Biowin6 (MITI Non-Linear Model): 0.0395 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4438 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): 8.33E-005 Pa (6.25E-007 mm Hg) Log Koa (Koawin est ): 13.734 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.036 Octanol/air (Koa) model: 13.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.565 Mackay model : 0.742 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.4524 E-12 cm3/molecule-sec Half-Life = 1.962 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.9 Log Koc: 2.093 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.991E-002 L/mol-sec Kb Half-Life at pH 8: 268.214 days Kb Half-Life at pH 7: 7.343 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.481 (BCF = 30.25) log Kow used: 2.83 (estimated) Volatilization from Water: Henry LC: 3.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.214E+009 hours (1.339E+008 days) Half-Life from Model Lake : 3.506E+010 hours (1.461E+009 days) Removal In Wastewater Treatment: Total removal: 4.48 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.37 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 6.65e-006 47.1 1000 Water 13.6 900 1000 Soil 86.2 1.8e+003 1000 Sediment 0.214 8.1e+003 0 Persistence Time: 1.75e+003 hr
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