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N-Allyl-N-ethyl-1-phenylcyclohexanamine
CCN(CC=C)C1(CCCCC1)c2ccccc2
InChI=1S/C17H25N/c1-3-15-18(4-2)17(13-9-6-10-14-17)16-11-7-5-8-12-16/h3,5,7-8,11-12H,1,4,6,9-10,13-15H2,2H3
WLXNXBJFLLQZLF-UHFFFAOYSA-N
CSID:2288384, http://www.chemspider.com/Chemical-Structure.2288384.html (accessed 13:08, Apr 25, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.00 (Adapted Stein & Brown method) Melting Pt (deg C): 85.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000158 (Modified Grain method) Subcooled liquid VP: 0.000602 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): 7.571 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.684E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -3.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3706 Biowin2 (Non-Linear Model) : 0.0695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2164 (months ) Biowin4 (Primary Survey Model) : 3.0600 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2284 Biowin6 (MITI Non-Linear Model): 0.1003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6802 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): 0.0803 Pa (0.000602 mm Hg) Log Koa (Koawin est ): 8.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E-005 Octanol/air (Koa) model: 0.000134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00135 Mackay model : 0.00298 Octanol/air (Koa) model: 0.0106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.2007 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.059 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.774E+004 Log Koc: 4.249 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 = 3.393 (BCF = 2470) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 9.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 99.39 hours (4.141 days) Half-Life from Model Lake : 1215 hours (50.63 days) Removal In Wastewater Treatment: Total removal: 85.56 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.78 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0369 1.94 1000 Water 6.53 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 39.2 1.3e+004 0 Persistence Time: 2.55e+003 hr
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