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N-Benzyl-2-phenylethanamine
c1ccc(cc1)CCNCc2ccccc2
InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2
UPABQMWFWCMOFV-UHFFFAOYSA-N
CSID:58566, http://www.chemspider.com/Chemical-Structure.58566.html (accessed 10:02, Apr 26, 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) = 3.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 326.04 (Adapted Stein & Brown method) Melting Pt (deg C): 83.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000132 (Modified Grain method) Subcooled liquid VP: 0.000485 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): 390.6 log Kow used: 3.51 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 400 mg/L (24 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.734 mg/L Wat Sol (Exper. database match) = 400.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.396E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.51 (KowWin est) Log Kaw used: -5.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1116 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7258 (weeks-months) Biowin4 (Primary Survey Model) : 3.5274 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1370 Biowin6 (MITI Non-Linear Model): 0.0775 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3923 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): 0.0647 Pa (0.000485 mm Hg) Log Koa (Koawin est ): 8.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.64E-005 Octanol/air (Koa) model: 0.000135 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00167 Mackay model : 0.0037 Octanol/air (Koa) model: 0.0107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.2092 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.377 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.999E+004 Log Koc: 4.602 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 = 2.004 (BCF = 100.9) log Kow used: 3.51 (estimated) Volatilization from Water: Henry LC: 1.44E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5912 hours (246.3 days) Half-Life from Model Lake : 6.461E+004 hours (2692 days) Removal In Wastewater Treatment: Total removal: 13.27 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.07 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.108 2.76 1000 Water 17.5 900 1000 Soil 81.1 1.8e+003 1000 Sediment 1.3 8.1e+003 0 Persistence Time: 1.1e+003 hr
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