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2-(2-Benzyl-1H-inden-3-yl)-N,N-diethylethanamine
CCN(CC)CCC1=C(Cc2c1cccc2)Cc3ccccc3
InChI=1S/C22H27N/c1-3-23(4-2)15-14-22-20(16-18-10-6-5-7-11-18)17-19-12-8-9-13-21(19)22/h5-13H,3-4,14-17H2,1-2H3
NKILMRIHLWPZFS-UHFFFAOYSA-N
CSID:176313, http://www.chemspider.com/Chemical-Structure.176313.html (accessed 05:22, May 10, 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) = 6.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.83 (Adapted Stein & Brown method) Melting Pt (deg C): 143.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.45E-007 (Modified Grain method) Subcooled liquid VP: 7.1E-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): 0.2066 log Kow used: 6.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.657E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.73 (KowWin est) Log Kaw used: -4.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.556 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6343 Biowin2 (Non-Linear Model) : 0.3547 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1416 (months ) Biowin4 (Primary Survey Model) : 2.9869 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1204 Biowin6 (MITI Non-Linear Model): 0.0105 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1782 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): 0.000947 Pa (7.1E-006 mm Hg) Log Koa (Koawin est ): 11.556 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00317 Octanol/air (Koa) model: 0.0883 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.202 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.4718 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 576.712463 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.861 Min Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.846E+006 Log Koc: 6.266 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 = 4.484 (BCF = 3.051e+004) log Kow used: 6.73 (estimated) Volatilization from Water: Henry LC: 3.65E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2805 hours (116.9 days) Half-Life from Model Lake : 3.075E+004 hours (1281 days) Removal In Wastewater Treatment: Total removal: 93.68 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.90 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 0.000496 0.0458 1000 Water 1.74 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.1 1.3e+004 0 Persistence Time: 4.45e+003 hr
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