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N-[(9-Ethyl-9H-carbazol-3-yl)methyl]cyclopentanamine
CCn1c2ccccc2c3c1ccc(c3)CNC4CCCC4
InChI=1S/C20H24N2/c1-2-22-19-10-6-5-9-17(19)18-13-15(11-12-20(18)22)14-21-16-7-3-4-8-16/h5-6,9-13,16,21H,2-4,7-8,14H2,1H3
XEPWTBDKWKGXPP-UHFFFAOYSA-N
CSID:1548272, http://www.chemspider.com/Chemical-Structure.1548272.html (accessed 21:02, Apr 24, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.12 (Adapted Stein & Brown method) Melting Pt (deg C): 164.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-008 (Modified Grain method) Subcooled liquid VP: 2.68E-006 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): 0.1606 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7855 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.341E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -6.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.507 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5569 Biowin2 (Non-Linear Model) : 0.0948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3226 (weeks-months) Biowin4 (Primary Survey Model) : 3.1811 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0664 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2310 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): 0.000357 Pa (2.68E-006 mm Hg) Log Koa (Koawin est ): 12.507 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0084 Octanol/air (Koa) model: 0.789 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.402 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.6263 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.532 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.572E+004 Log Koc: 4.553 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 = 3.651 (BCF = 4475) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 3.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.945E+005 hours (1.227E+004 days) Half-Life from Model Lake : 3.213E+006 hours (1.339E+005 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.0102 0.851 1000 Water 5.43 900 1000 Soil 48.8 1.8e+003 1000 Sediment 45.8 8.1e+003 0 Persistence Time: 2.4e+003 hr
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