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N-[2-(1-Cyclohexen-1-yl)ethyl]-4-hydroxy-1-butanaminium
OCCCC[NH2+]CC/C1=C/CCCC1
InChI=1S/C12H23NO/c14-11-5-4-9-13-10-8-12-6-2-1-3-7-12/h6,13-14H,1-5,7-11H2/p+1
ZUCMDRAQTBQWBN-UHFFFAOYSA-O
CSID:5510164, http://www.chemspider.com/Chemical-Structure.5510164.html (accessed 14:35, Jun 14, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.88 (Adapted Stein & Brown method) Melting Pt (deg C): 79.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-005 (Modified Grain method) Subcooled liquid VP: 5.89E-005 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): 1255 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-009 atm-m3/mole Group Method: 1.81E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.682E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -6.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9662 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9475 (weeks ) Biowin4 (Primary Survey Model) : 3.7358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7011 Biowin6 (MITI Non-Linear Model): 0.7503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7485 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00785 Pa (5.89E-005 mm Hg) Log Koa (Koawin est ): 9.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000382 Octanol/air (Koa) model: 0.00127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0136 Mackay model : 0.0297 Octanol/air (Koa) model: 0.0923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.5276 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.696 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 348 Log Koc: 2.542 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 = 1.612 (BCF = 40.91) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.81E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.544E+006 hours (1.893E+005 days) Half-Life from Model Lake : 4.957E+007 hours (2.065E+006 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.00302 0.438 1000 Water 17.4 360 1000 Soil 82.3 720 1000 Sediment 0.292 3.24e+003 0 Persistence Time: 740 hr
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