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Methyl 3-(diethylamino)-5-methoxy-4-methyl-2,6-dinitrobenzoate
CCN(CC)c1c(c(c(c(c1[N+](=O)[O-])C(=O)OC)[N+](=O)[O-])OC)C
InChI=1S/C14H19N3O7/c1-6-15(7-2)10-8(3)13(23-4)12(17(21)22)9(14(18)24-5)11(10)16(19)20/h6-7H2,1-5H3
HWPJSGUNTMYILK-UHFFFAOYSA-N
CSID:3534160, http://www.chemspider.com/Chemical-Structure.3534160.html (accessed 16:13, May 22, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.18 (Adapted Stein & Brown method) Melting Pt (deg C): 184.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-008 (Modified Grain method) Subcooled liquid VP: 8.61E-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): 1.724 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.93568 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.819E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -9.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1305 Biowin2 (Non-Linear Model) : 0.1022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8582 (months ) Biowin4 (Primary Survey Model) : 3.0881 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0824 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9551 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): 0.000115 Pa (8.61E-007 mm Hg) Log Koa (Koawin est ): 13.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0261 Octanol/air (Koa) model: 4.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.486 Mackay model : 0.676 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7353 E-12 cm3/molecule-sec Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.581 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 234 Log Koc: 2.369 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.757E-002 L/mol-sec Kb Half-Life at pH 8: 1.250 years Kb Half-Life at pH 7: 12.499 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.553 (BCF = 357.2) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 2.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.008E+007 hours (2.087E+006 days) Half-Life from Model Lake : 5.463E+008 hours (2.276E+007 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.000225 9.97 1000 Water 8.19 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.18 1.3e+004 0 Persistence Time: 2.98e+003 hr
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