6-(2-Chlorophenyl)-1,3,4,8,9,14,14b,14c-octahydro-2H-pyrido[1'',2'':3',4']imidazo[1',5':1,2]pyrido[3,4-b]indole
c1ccc2c(c1)c3c([nH]2)C4C5CCCCN5C(N4CC3)c6ccccc6Cl
InChI=1S/C23H24ClN3/c24-18-9-3-1-8-17(18)23-26-13-6-5-11-20(26)22-21-16(12-14-27(22)23)15-7-2-4-10-19(15)25-21/h1-4,7-10,20,22-23,25H,5-6,11-14H2
DEZWKIQYIZDMDY-UHFFFAOYSA-N
CSID:433125, http://www.chemspider.com/Chemical-Structure.433125.html (accessed 10:12, Apr 20, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.74 (Adapted Stein & Brown method) Melting Pt (deg C): 218.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-008 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): 13 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9804 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.590E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -10.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0294 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5730 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4926 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4740 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0956 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 14.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 78.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 379.4646 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.295 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.207E+006 Log Koc: 6.964 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 = 2.470 (BCF = 295.3) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.127E+009 hours (4.695E+007 days) Half-Life from Model Lake : 1.229E+010 hours (5.122E+008 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.000153 0.677 1000 Water 3.99 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 2.34 3.89e+004 0 Persistence Time: 8.07e+003 hr
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