Try beta.chemspider
4-(2-Chlorobenzyl)-11-methyl-1,2,3,3a,4,5,6,7-octahydro[1,4]diazepino[3,2,1-jk]carbazole
Cc1ccc2c(c1)c3c4n2CCCN(C4CCC3)Cc5ccccc5Cl
InChI=1S/C23H25ClN2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)26(21)13-5-12-25(22)15-17-6-2-3-8-20(17)24/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3
JFOSOPVZAFMROV-UHFFFAOYSA-N
CSID:2877023, http://www.chemspider.com/Chemical-Structure.2877023.html (accessed 16:44, May 19, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.36 (Adapted Stein & Brown method) Melting Pt (deg C): 202.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-009 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 0.2224 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020506 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.763E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -7.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2955 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7816 (months ) Biowin4 (Primary Survey Model) : 2.7308 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3757 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3769 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): 1.28E-005 Pa (9.63E-008 mm Hg) Log Koa (Koawin est ): 14.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.234 Octanol/air (Koa) model: 33.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.894 Mackay model : 0.949 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 315.9058 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.378 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.034E+007 Log Koc: 7.014 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 = 4.135 (BCF = 1.365e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 3.43E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.261E+006 hours (1.359E+005 days) Half-Life from Model Lake : 3.557E+007 hours (1.482E+006 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.00498 0.813 1000 Water 2.1 1.44e+003 1000 Soil 39.9 2.88e+003 1000 Sediment 58 1.3e+004 0 Persistence Time: 4.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight