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9-[2-(Dibenzylamino)ethyl]-6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
Cc1ccc2c(c1)c3c(n2CCN(Cc4ccccc4)Cc5ccccc5)C(=O)CCC3
InChI=1S/C29H30N2O/c1-22-15-16-27-26(19-22)25-13-8-14-28(32)29(25)31(27)18-17-30(20-23-9-4-2-5-10-23)21-24-11-6-3-7-12-24/h2-7,9-12,15-16,19H,8,13-14,17-18,20-21H2,1H3
OHGLORUDWRVTKT-UHFFFAOYSA-N
CSID:1264615, http://www.chemspider.com/Chemical-Structure.1264615.html (accessed 17:20, May 16, 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) = 6.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.23 (Adapted Stein & Brown method) Melting Pt (deg C): 245.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.66E-012 (Modified Grain method) Subcooled liquid VP: 4.13E-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): 0.03073 log Kow used: 6.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0057353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.004E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.87 (KowWin est) Log Kaw used: -11.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7135 Biowin2 (Non-Linear Model) : 0.2859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8824 (months ) Biowin4 (Primary Survey Model) : 2.8006 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3926 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1312 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): 5.51E-008 Pa (4.13E-010 mm Hg) Log Koa (Koawin est ): 18.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.5 Octanol/air (Koa) model: 4.24E+005 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 = 311.5222 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.721 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 : 2.208E+007 Log Koc: 7.344 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 = 3.749 (BCF = 5610) log Kow used: 6.87 (estimated) Volatilization from Water: Henry LC: 1.05E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.146E+010 hours (4.776E+008 days) Half-Life from Model Lake : 1.25E+011 hours (5.21E+009 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 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 0.000761 0.824 1000 Water 1.37 1.44e+003 1000 Soil 42.3 2.88e+003 1000 Sediment 56.3 1.3e+004 0 Persistence Time: 5.89e+003 hr
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