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Isopropyl {3-oxo-1-[(3-phenylpropanoyl)carbamothioyl]-2-piperazinyl}acetate
CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)CCc2ccccc2
InChI=1S/C19H25N3O4S/c1-13(2)26-17(24)12-15-18(25)20-10-11-22(15)19(27)21-16(23)9-8-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,20,25)(H,21,23,27)
BENCQJNGYYPAJZ-UHFFFAOYSA-N
CSID:2257099, http://www.chemspider.com/Chemical-Structure.2257099.html (accessed 03:53, Jul 6, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.95 (Adapted Stein & Brown method) Melting Pt (deg C): 266.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-014 (Modified Grain method) Subcooled liquid VP: 3E-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): 98.58 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.527E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -12.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.363 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5486 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2588 (weeks-months) Biowin4 (Primary Survey Model) : 4.0645 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3574 Biowin6 (MITI Non-Linear Model): 0.1136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5500 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): 4E-009 Pa (3E-011 mm Hg) Log Koa (Koawin est ): 14.363 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 750 Octanol/air (Koa) model: 56.6 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 = 122.9550 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.044 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 : 1145 Log Koc: 3.059 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 = 0.693 (BCF = 4.931) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 6.85E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.691E+011 hours (7.046E+009 days) Half-Life from Model Lake : 1.845E+012 hours (7.687E+010 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 0.00373 2.09 1000 Water 26.9 900 1000 Soil 73 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.3e+003 hr
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