Try beta.chemspider
Diethyl 1-[5-(methoxycarbonyl)-3,4-dihydro-2H-pyrrol-4-yl]-1,2-hydrazinedicarboxylate
CCOC(=O)NN(C1CCN=C1C(=O)OC)C(=O)OCC
InChI=1S/C12H19N3O6/c1-4-20-11(17)14-15(12(18)21-5-2)8-6-7-13-9(8)10(16)19-3/h8H,4-7H2,1-3H3,(H,14,17)
XDYOROXKPPCENM-UHFFFAOYSA-N
CSID:298298, http://www.chemspider.com/Chemical-Structure.298298.html (accessed 14:49, May 9, 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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.97 (Adapted Stein & Brown method) Melting Pt (deg C): 113.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-005 (Modified Grain method) Subcooled liquid VP: 7.65E-005 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): 204.1 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9173.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.020E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -8.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.007 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7783 Biowin2 (Non-Linear Model) : 0.9432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6735 (weeks-months) Biowin4 (Primary Survey Model) : 3.6420 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0615 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6206 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): 0.0102 Pa (7.65E-005 mm Hg) Log Koa (Koawin est ): 11.007 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000294 Octanol/air (Koa) model: 0.0249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.023 Octanol/air (Koa) model: 0.666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.6463 E-12 cm3/molecule-sec Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.188 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 302.9 Log Koc: 2.481 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.374E-001 L/mol-sec Kb Half-Life at pH 8: 10.879 days Kb Half-Life at pH 7: 108.788 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.897 (BCF = 7.897) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 2.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.591E+007 hours (1.496E+006 days) Half-Life from Model Lake : 3.918E+008 hours (1.632E+007 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 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 0.000268 8.38 1000 Water 21.8 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.0916 8.1e+003 0 Persistence Time: 1.46e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight