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1-Allyl-N-benzylcyclohexanaminium
C=C\CC1(CCCCC1)[NH2+]Cc2ccccc2
InChI=1S/C16H23N/c1-2-11-16(12-7-4-8-13-16)17-14-15-9-5-3-6-10-15/h2-3,5-6,9-10,17H,1,4,7-8,11-14H2/p+1
ODYSVFMFOZGGCA-UHFFFAOYSA-O
CSID:5537682, http://www.chemspider.com/Chemical-Structure.5537682.html (accessed 04:48, Jun 1, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.64 (Adapted Stein & Brown method) Melting Pt (deg C): 89.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000155 (Modified Grain method) Subcooled liquid VP: 0.000648 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): 13.67 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.831 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.422E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -3.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7363 Biowin2 (Non-Linear Model) : 0.7186 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5266 (weeks-months) Biowin4 (Primary Survey Model) : 3.4115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2827 Biowin6 (MITI Non-Linear Model): 0.1409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3818 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): 0.0864 Pa (0.000648 mm Hg) Log Koa (Koawin est ): 8.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.47E-005 Octanol/air (Koa) model: 0.000177 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00125 Mackay model : 0.00277 Octanol/air (Koa) model: 0.014 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0453 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.156 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): 0.00201 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.303E+004 Log Koc: 4.115 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 = 3.230 (BCF = 1699) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 4.26E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 209.7 hours (8.737 days) Half-Life from Model Lake : 2415 hours (100.6 days) Removal In Wastewater Treatment: Total removal: 80.65 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.91 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0675 2.1 1000 Water 10.7 900 1000 Soil 58.7 1.8e+003 1000 Sediment 30.5 8.1e+003 0 Persistence Time: 1.48e+003 hr
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