Try beta.chemspider
Ethyl 4-[(ethoxycarbonyl)amino]-3-azaspiro[5.5]undec-1-ene-3-carboxylate
CCOC(=O)NC1CC2(CCCCC2)C=CN1C(=O)OCC
InChI=1S/C16H26N2O4/c1-3-21-14(19)17-13-12-16(8-6-5-7-9-16)10-11-18(13)15(20)22-4-2/h10-11,13H,3-9,12H2,1-2H3,(H,17,19)
FTZREQDJWMZLON-UHFFFAOYSA-N
CSID:281712, http://www.chemspider.com/Chemical-Structure.281712.html (accessed 10:42, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.50 (Adapted Stein & Brown method) Melting Pt (deg C): 108.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-006 (Modified Grain method) Subcooled liquid VP: 6.3E-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): 6.372 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.051E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -4.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5749 Biowin2 (Non-Linear Model) : 0.2491 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2077 (months ) Biowin4 (Primary Survey Model) : 3.6337 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0122 Biowin6 (MITI Non-Linear Model): 0.0496 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4330 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): 0.0084 Pa (6.3E-005 mm Hg) Log Koa (Koawin est ): 8.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000357 Octanol/air (Koa) model: 6.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0127 Mackay model : 0.0278 Octanol/air (Koa) model: 0.00495 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.2431 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.671 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6868 Log Koc: 3.837 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.061E-006 L/mol-sec Kb Half-Life at pH 8: 2.070E+004 years Kb Half-Life at pH 7: 2.070E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.207 (BCF = 161) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 5.81E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1777 hours (74.05 days) Half-Life from Model Lake : 1.954E+004 hours (814 days) Removal In Wastewater Treatment: Total removal: 21.14 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0383 1.33 1000 Water 13.9 1.44e+003 1000 Soil 83.7 2.88e+003 1000 Sediment 2.41 1.3e+004 0 Persistence Time: 1.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight