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2-Methyl-2-propanyl 4-(3-methoxy-4-nitrophenyl)-1-piperazinecarboxylate
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(c(c2)OC)[N+](=O)[O-]
InChI=1S/C16H23N3O5/c1-16(2,3)24-15(20)18-9-7-17(8-10-18)12-5-6-13(19(21)22)14(11-12)23-4/h5-6,11H,7-10H2,1-4H3
ANJMFNJMNNJGRU-UHFFFAOYSA-N
CSID:21268079, http://www.chemspider.com/Chemical-Structure.21268079.html (accessed 00:58, Jul 3, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.50 (Adapted Stein & Brown method) Melting Pt (deg C): 175.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-008 (Modified Grain method) Subcooled liquid VP: 2.63E-006 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): 4.199 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.402 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.633E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -11.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1041 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7123 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0819 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2394 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6937 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): 0.000351 Pa (2.63E-006 mm Hg) Log Koa (Koawin est ): 14.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00856 Octanol/air (Koa) model: 185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.236 Mackay model : 0.406 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.6318 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.321 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1023 Log Koc: 3.010 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.874 (BCF = 74.82) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 7.09E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.517E+010 hours (6.32E+008 days) Half-Life from Model Lake : 1.655E+011 hours (6.895E+009 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 1.86e-007 1.06 1000 Water 5.25 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 0.366 3.89e+004 0 Persistence Time: 7.31e+003 hr
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