Try beta.chemspider
2-[4-(2,3-Dimethylphenyl)-1-piperazinyl]-1-(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)ethanone
Cc1ccc2c(c1)c3c([nH]2)CCN(C3)C(=O)CN4CCN(CC4)c5cccc(c5C)C
InChI=1S/C26H32N4O/c1-18-7-8-23-21(15-18)22-16-30(10-9-24(22)27-23)26(31)17-28-11-13-29(14-12-28)25-6-4-5-19(2)20(25)3/h4-8,15,27H,9-14,16-17H2,1-3H3
RBAQJKQTFAIPRX-UHFFFAOYSA-N
CSID:574001, http://www.chemspider.com/Chemical-Structure.574001.html (accessed 15:53, May 23, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.38 (Adapted Stein & Brown method) Melting Pt (deg C): 254.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-013 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.2414 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.15E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.001E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -15.890 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.570 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5675 Biowin2 (Non-Linear Model) : 0.0869 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4154 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6020 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3598 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.2726 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): 1.87E-008 Pa (1.4E-010 mm Hg) Log Koa (Koawin est ): 20.570 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 161 Octanol/air (Koa) model: 9.12E+007 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 = 540.3472 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.252 Min 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 : 1.37E+006 Log Koc: 6.137 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 = 2.907 (BCF = 807.1) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 3.15E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.794E+014 hours (1.581E+013 days) Half-Life from Model Lake : 4.138E+015 hours (1.724E+014 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 5.36e-008 0.475 1000 Water 3.37 4.32e+003 1000 Soil 88.7 8.64e+003 1000 Sediment 7.88 3.89e+004 0 Persistence Time: 8.83e+003 hr
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