Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3-{2-[4-(3,4-Dimethylphenyl)-1-piperazinyl]ethyl}-1-isoindolinone
CC1=C(C=C(C=C1)N2CCN(CC2)CC[C@H]3C4=CC=CC=C4C(=O)N3)C
InChI=1S/C22H27N3O/c1-16-7-8-18(15-17(16)2)25-13-11-24(12-14-25)10-9-21-19-5-3-4-6-20(19)22(26)23-21/h3-8,15,21H,9-14H2,1-2H3,(H,23,26)/t21-/m0/s1
WQEPZBNLBWDIRZ-NRFANRHFSA-N
CSID:7974232, http://www.chemspider.com/Chemical-Structure.7974232.html (accessed 04:27, Jun 1, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.49 (Adapted Stein & Brown method) Melting Pt (deg C): 225.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-011 (Modified Grain method) Subcooled liquid VP: 5.18E-009 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): 2.07 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.064E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -13.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.348 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4901 Biowin2 (Non-Linear Model) : 0.0721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7134 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8359 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0622 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6880 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): 6.91E-007 Pa (5.18E-009 mm Hg) Log Koa (Koawin est ): 17.348 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.34 Octanol/air (Koa) model: 5.47E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.8666 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.136 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.059E+004 Log Koc: 4.608 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 = 2.437 (BCF = 273.5) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.485E+011 hours (3.535E+010 days) Half-Life from Model Lake : 9.256E+012 hours (3.857E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 5.52e-007 0.771 1000 Water 3.98 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 2.05 3.89e+004 0 Persistence Time: 8.17e+003 hr
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