Try beta.chemspider
N-[2-(4-Benzyl-1-piperazinyl)-2-oxoethyl]-N-(4-isopropylphenyl)methanesulfonamide
CC(C)c1ccc(cc1)N(CC(=O)N2CCN(CC2)Cc3ccccc3)S(=O)(=O)C
InChI=1S/C23H31N3O3S/c1-19(2)21-9-11-22(12-10-21)26(30(3,28)29)18-23(27)25-15-13-24(14-16-25)17-20-7-5-4-6-8-20/h4-12,19H,13-18H2,1-3H3
CTRRKHJTVSPNHY-UHFFFAOYSA-N
CSID:965404, http://www.chemspider.com/Chemical-Structure.965404.html (accessed 04:43, May 9, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.53 (Adapted Stein & Brown method) Melting Pt (deg C): 241.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-012 (Modified Grain method) Subcooled liquid VP: 7.35E-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): 3.957 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 223.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.785E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -12.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.357 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7307 Biowin2 (Non-Linear Model) : 0.4386 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8880 (months ) Biowin4 (Primary Survey Model) : 3.0817 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3860 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2288 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): 9.8E-008 Pa (7.35E-010 mm Hg) Log Koa (Koawin est ): 15.357 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.6 Octanol/air (Koa) model: 558 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.1114 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.111E+004 Log Koc: 4.960 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.738 (BCF = 54.74) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.632E+010 hours (3.18E+009 days) Half-Life from Model Lake : 8.326E+011 hours (3.469E+010 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.000154 1.71 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.379 1.3e+004 0 Persistence Time: 2.74e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight