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Ethyl 4-[({2-[(4-nitrophenyl)acetyl]hydrazino}carbonyl)amino]benzoate
CCOC(=O)c1ccc(cc1)NC(=O)NNC(=O)Cc2ccc(cc2)[N+](=O)[O-]
InChI=1S/C18H18N4O6/c1-2-28-17(24)13-5-7-14(8-6-13)19-18(25)21-20-16(23)11-12-3-9-15(10-4-12)22(26)27/h3-10H,2,11H2,1H3,(H,20,23)(H2,19,21,25)
DBWDPXLSIHALIB-UHFFFAOYSA-N
CSID:1648048, http://www.chemspider.com/Chemical-Structure.1648048.html (accessed 12:33, Apr 25, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.60 (Adapted Stein & Brown method) Melting Pt (deg C): 266.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.93E-014 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 10.41 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.43E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.384E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -18.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4874 Biowin2 (Non-Linear Model) : 0.4183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2411 (months ) Biowin4 (Primary Survey Model) : 3.3424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5943 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1449 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): 4.08E-009 Pa (3.06E-011 mm Hg) Log Koa (Koawin est ): 21.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 735 Octanol/air (Koa) model: 2.74E+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 = 23.2576 E-12 cm3/molecule-sec Half-Life = 0.460 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.519 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 : 1945 Log Koc: 3.289 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.183E-002 L/mol-sec Kb Half-Life at pH 8: 1.856 years Kb Half-Life at pH 7: 18.565 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.250 (BCF = 17.79) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 7.43E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.549E+017 hours (6.454E+015 days) Half-Life from Model Lake : 1.69E+018 hours (7.041E+016 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 2.27e-009 11 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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