Try beta.chemspider
Ethyl 4-[N-(4-methoxyphenyl)-N-(methylsulfonyl)alanyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)C(C)N(c2ccc(cc2)OC)S(=O)(=O)C
InChI=1S/C18H27N3O6S/c1-5-27-18(23)20-12-10-19(11-13-20)17(22)14(2)21(28(4,24)25)15-6-8-16(26-3)9-7-15/h6-9,14H,5,10-13H2,1-4H3
VENPBLPLOAPSQQ-UHFFFAOYSA-N
CSID:2173093, http://www.chemspider.com/Chemical-Structure.2173093.html (accessed 06:18, May 29, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.20 (Adapted Stein & Brown method) Melting Pt (deg C): 225.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-011 (Modified Grain method) Subcooled liquid VP: 5.59E-009 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): 188.7 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7681.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.150E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -11.447 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.767 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9723 Biowin2 (Non-Linear Model) : 0.9563 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1264 (months ) Biowin4 (Primary Survey Model) : 3.7273 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1274 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8737 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): 7.45E-007 Pa (5.59E-009 mm Hg) Log Koa (Koawin est ): 12.767 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.03 Octanol/air (Koa) model: 1.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.2046 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 718.4 Log Koc: 2.856 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 = 0.316 (BCF = 2.069) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 8.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.362E+010 hours (5.676E+008 days) Half-Life from Model Lake : 1.486E+011 hours (6.192E+009 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000202 3.37 1000 Water 38.3 1.44e+003 1000 Soil 61.6 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.4e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight