2-Methyl-2-propanyl 4-(2-oxo-2H-3,1-benzoxazin-1(4H)-yl)-1-piperidinecarboxylate
CC(C)(C)OC(=O)N1CCC(CC1)N2C3=CC=CC=C3COC2=O
InChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)19-10-8-14(9-11-19)20-15-7-5-4-6-13(15)12-23-17(20)22/h4-7,14H,8-12H2,1-3H3
XJVWIJJRQGZWEZ-UHFFFAOYSA-N
CSID:8768058, http://www.chemspider.com/Chemical-Structure.8768058.html (accessed 03:01, Apr 20, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.92 (Adapted Stein & Brown method) Melting Pt (deg C): 182.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-008 (Modified Grain method) Subcooled liquid VP: 5.54E-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): 0.8898 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0246 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.144E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -7.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.799 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5644 Biowin2 (Non-Linear Model) : 0.1953 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1591 (months ) Biowin4 (Primary Survey Model) : 3.6020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2263 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5665 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): 7.39E-005 Pa (5.54E-007 mm Hg) Log Koa (Koawin est ): 11.799 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0406 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.595 Mackay model : 0.765 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.8834 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.68 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2874 Log Koc: 3.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.860 (BCF = 724.6) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.589E+005 hours (2.745E+004 days) Half-Life from Model Lake : 7.188E+006 hours (2.995E+005 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.0165 3.96 1000 Water 8.07 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 10.5 1.3e+004 0 Persistence Time: 2.83e+003 hr
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