Try beta.chemspider
Isopropyl {1-[(4-methoxybenzoyl)carbamothioyl]-3-oxo-2-piperazinyl}acetate
CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c2ccc(cc2)OC
InChI=1S/C18H23N3O5S/c1-11(2)26-15(22)10-14-17(24)19-8-9-21(14)18(27)20-16(23)12-4-6-13(25-3)7-5-12/h4-7,11,14H,8-10H2,1-3H3,(H,19,24)(H,20,23,27)
PBWXEARLSDEMHR-UHFFFAOYSA-N
CSID:2263437, http://www.chemspider.com/Chemical-Structure.2263437.html (accessed 16:41, Apr 25, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.40 (Adapted Stein & Brown method) Melting Pt (deg C): 266.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.53E-014 (Modified Grain method) Subcooled liquid VP: 2.92E-011 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): 147.1 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.48E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.298E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -13.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.105 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4968 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2491 (months ) Biowin4 (Primary Survey Model) : 4.2024 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5452 Biowin6 (MITI Non-Linear Model): 0.2325 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4785 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): 3.89E-009 Pa (2.92E-011 mm Hg) Log Koa (Koawin est ): 15.105 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 771 Octanol/air (Koa) model: 313 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 = 134.0382 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.958 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 : 99.91 Log Koc: 2.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.266E-002 L/mol-sec Kb Half-Life at pH 8: 1.734 years Kb Half-Life at pH 7: 17.342 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.525 (BCF = 3.351) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 7.48E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.553E+012 hours (6.469E+010 days) Half-Life from Model Lake : 1.694E+013 hours (7.057E+011 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000369 1.92 1000 Water 32.6 1.44e+003 1000 Soil 67.3 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.55e+003 hr
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