Try beta.chemspider
2-{2-[4-(3-Cyclohexylpropanoyl)-1-piperazinyl]ethyl}-1H-isoindole-1,3(2H)-dione
c1ccc2c(c1)C(=O)N(C2=O)CCN3CCN(CC3)C(=O)CCC4CCCCC4
InChI=1S/C23H31N3O3/c27-21(11-10-18-6-2-1-3-7-18)25-15-12-24(13-16-25)14-17-26-22(28)19-8-4-5-9-20(19)23(26)29/h4-5,8-9,18H,1-3,6-7,10-17H2
WOWCFPZUMGOWFN-UHFFFAOYSA-N
CSID:1249633, http://www.chemspider.com/Chemical-Structure.1249633.html (accessed 10:38, May 13, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.22 (Adapted Stein & Brown method) Melting Pt (deg C): 266.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.15E-014 (Modified Grain method) Subcooled liquid VP: 2.78E-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): 3.133 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.027E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -15.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5632 Biowin2 (Non-Linear Model) : 0.1027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0117 (months ) Biowin4 (Primary Survey Model) : 3.1916 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0082 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1251 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): 3.71E-009 Pa (2.78E-011 mm Hg) Log Koa (Koawin est ): 18.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 809 Octanol/air (Koa) model: 9.79E+005 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 = 158.9491 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 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 : 1.516E+004 Log Koc: 4.181 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 = 2.010 (BCF = 102.3) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.75E+013 hours (2.396E+012 days) Half-Life from Model Lake : 6.273E+014 hours (2.614E+013 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 5.8e-006 1.61 1000 Water 9.16 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.83 1.3e+004 0 Persistence Time: 2.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight