Try beta.chemspider
(5-Chloro-1,3-dimethyl-1H-indol-2-yl)(4-methyl-1-piperazinyl)methanone
Cc1c2cc(ccc2n(c1C(=O)N3CCN(CC3)C)C)Cl
InChI=1S/C16H20ClN3O/c1-11-13-10-12(17)4-5-14(13)19(3)15(11)16(21)20-8-6-18(2)7-9-20/h4-5,10H,6-9H2,1-3H3
HUEPKTFIHCLEFU-UHFFFAOYSA-N
CSID:17579434, http://www.chemspider.com/Chemical-Structure.17579434.html (accessed 05:36, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.36 (Adapted Stein & Brown method) Melting Pt (deg C): 182.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-008 (Modified Grain method) Subcooled liquid VP: 1.07E-006 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): 50.22 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 818.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.939E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -12.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.200 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4791 Biowin2 (Non-Linear Model) : 0.0908 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9329 (months ) Biowin4 (Primary Survey Model) : 3.0901 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0038 Biowin6 (MITI Non-Linear Model): 0.0080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5062 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): 0.000143 Pa (1.07E-006 mm Hg) Log Koa (Koawin est ): 15.200 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.021 Octanol/air (Koa) model: 389 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.432 Mackay model : 0.627 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 190.7180 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.673 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.295E+004 Log Koc: 4.112 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 = 1.423 (BCF = 26.47) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 8.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+011 hours (4.799E+009 days) Half-Life from Model Lake : 1.256E+012 hours (5.235E+010 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 9.59e-008 1.35 1000 Water 12.2 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.177 1.3e+004 0 Persistence Time: 2.56e+003 hr
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