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N-[3-(1-Azepanyl)propyl]-9-chloro-5,6,7,8-tetrahydro-3-acridinecarboxamide
c1cc2c(cc1C(=O)NCCCN3CCCCCC3)nc4c(c2Cl)CCCC4
InChI=1S/C23H30ClN3O/c24-22-18-8-3-4-9-20(18)26-21-16-17(10-11-19(21)22)23(28)25-12-7-15-27-13-5-1-2-6-14-27/h10-11,16H,1-9,12-15H2,(H,25,28)
RWBWLJJOVGDERZ-UHFFFAOYSA-N
CSID:5054685, http://www.chemspider.com/Chemical-Structure.5054685.html (accessed 22:13, May 9, 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) = 6.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.76 (Adapted Stein & Brown method) Melting Pt (deg C): 245.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-012 (Modified Grain method) Subcooled liquid VP: 4.5E-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): 0.0229 log Kow used: 6.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.229E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.00 (KowWin est) Log Kaw used: -13.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4889 Biowin2 (Non-Linear Model) : 0.0446 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6500 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8857 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2105 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6209 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): 6E-008 Pa (4.5E-010 mm Hg) Log Koa (Koawin est ): 19.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50 Octanol/air (Koa) model: 1.15E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.3165 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.985 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 : 1.667E+006 Log Koc: 6.222 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 = 3.922 (BCF = 8359) log Kow used: 6.00 (estimated) Volatilization from Water: Henry LC: 5.21E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.247E+012 hours (9.364E+010 days) Half-Life from Model Lake : 2.452E+013 hours (1.022E+012 days) Removal In Wastewater Treatment: Total removal: 92.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.39 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 1.78e-006 1.97 1000 Water 1.2 4.32e+003 1000 Soil 60.7 8.64e+003 1000 Sediment 38.1 3.89e+004 0 Persistence Time: 1.3e+004 hr
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