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- Double-bond stereo
(2E)-N-Benzyl-3-phenyl-2-propen-1-amine
c1ccc(cc1)CNC/C=C/c2ccccc2
InChI=1S/C16H17N/c1-3-8-15(9-4-1)12-7-13-17-14-16-10-5-2-6-11-16/h1-12,17H,13-14H2/b12-7+
RVJFXBCWUZCHPO-KPKJPENVSA-N
CSID:4764547, http://www.chemspider.com/Chemical-Structure.4764547.html (accessed 22:44, May 21, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.25 (Adapted Stein & Brown method) Melting Pt (deg C): 91.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-005 (Modified Grain method) Subcooled liquid VP: 0.000201 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): 126.6 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -5.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0512 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7741 (weeks ) Biowin4 (Primary Survey Model) : 3.5786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1693 Biowin6 (MITI Non-Linear Model): 0.0665 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3670 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): 0.0268 Pa (0.000201 mm Hg) Log Koa (Koawin est ): 9.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000112 Octanol/air (Koa) model: 0.000778 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00403 Mackay model : 0.00888 Octanol/air (Koa) model: 0.0586 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.4506 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 151.0506 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.895 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.850 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.376E+004 Log Koc: 4.868 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 = 2.388 (BCF = 244.3) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 7.9E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.108E+004 hours (461.5 days) Half-Life from Model Lake : 1.21E+005 hours (5040 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.113 1.24 1000 Water 23.1 360 1000 Soil 73.7 720 1000 Sediment 3.01 3.24e+003 0 Persistence Time: 491 hr
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