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- Double-bond stereo
N-[(2E)-3-Phenyl-2-propen-1-yl]cyclohexanamine
c1ccc(cc1)/C=C/CNC2CCCCC2
InChI=1S/C15H21N/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1,3-4,7-10,15-16H,2,5-6,11-13H2/b10-7+
XSNNOGOAEQYKAL-JXMROGBWSA-N
CSID:4839071, http://www.chemspider.com/Chemical-Structure.4839071.html (accessed 06:42, Jun 17, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.44 (Adapted Stein & Brown method) Melting Pt (deg C): 69.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000261 (Modified Grain method) Subcooled liquid VP: 0.000691 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): 46.23 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.600E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -4.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9269 Biowin2 (Non-Linear Model) : 0.9458 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7697 (weeks ) Biowin4 (Primary Survey Model) : 3.5852 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3187 Biowin6 (MITI Non-Linear Model): 0.1376 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0727 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): 0.0921 Pa (0.000691 mm Hg) Log Koa (Koawin est ): 8.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-005 Octanol/air (Koa) model: 0.000125 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00117 Mackay model : 0.0026 Octanol/air (Koa) model: 0.00993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.2803 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 171.8803 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.747 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): 0.00189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8019 Log Koc: 3.904 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 = 2.820 (BCF = 661.4) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 1.78E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 484.2 hours (20.17 days) Half-Life from Model Lake : 5405 hours (225.2 days) Removal In Wastewater Treatment: Total removal: 59.68 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.09 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.106 1.13 1000 Water 21.7 360 1000 Soil 68.6 720 1000 Sediment 9.67 3.24e+003 0 Persistence Time: 506 hr
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