Try beta.chemspider
Cyclohexyl [1-(2-isobutoxybenzoyl)-3-oxo-2-piperazinyl]acetate
CC(C)COc1ccccc1C(=O)N2CCNC(=O)C2CC(=O)OC3CCCCC3
InChI=1S/C23H32N2O5/c1-16(2)15-29-20-11-7-6-10-18(20)23(28)25-13-12-24-22(27)19(25)14-21(26)30-17-8-4-3-5-9-17/h6-7,10-11,16-17,19H,3-5,8-9,12-15H2,1-2H3,(H,24,27)
IHEQXXMMWYHCSG-UHFFFAOYSA-N
CSID:4126960, http://www.chemspider.com/Chemical-Structure.4126960.html (accessed 00:16, Apr 26, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.17 (Adapted Stein & Brown method) Melting Pt (deg C): 251.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.46E-013 (Modified Grain method) Subcooled liquid VP: 1.91E-010 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): 9.903 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.95E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.575E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -11.792 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2756 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2524 (weeks-months) Biowin4 (Primary Survey Model) : 3.9637 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5100 Biowin6 (MITI Non-Linear Model): 0.2171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3657 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): 2.55E-008 Pa (1.91E-010 mm Hg) Log Koa (Koawin est ): 14.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 118 Octanol/air (Koa) model: 95.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.8836 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.530 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9379 Log Koc: 3.972 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.202E-003 L/mol-sec Kb Half-Life at pH 8: 5.226 years Kb Half-Life at pH 7: 52.263 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.453 (BCF = 28.36) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 3.95E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.025E+010 hours (1.26E+009 days) Half-Life from Model Lake : 3.3E+011 hours (1.375E+010 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.00241 3.06 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.205 8.1e+003 0 Persistence Time: 1.72e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight