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N-(3-Cyclohexen-1-ylmethyl)-3-(4-morpholinyl)-1-propanamine
C1CC(CC=C1)CNCCCN2CCOCC2
InChI=1S/C14H26N2O/c1-2-5-14(6-3-1)13-15-7-4-8-16-9-11-17-12-10-16/h1-2,14-15H,3-13H2
QDBFOYVRKFPXBU-UHFFFAOYSA-N
CSID:2404218, http://www.chemspider.com/Chemical-Structure.2404218.html (accessed 00:35, Jul 7, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.20 (Adapted Stein & Brown method) Melting Pt (deg C): 100.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.45E-005 (Modified Grain method) Subcooled liquid VP: 0.000409 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): 3879 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.9031e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-010 atm-m3/mole Group Method: 4.88E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.024E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -8.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2353 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4334 (weeks-months) Biowin4 (Primary Survey Model) : 3.2494 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3135 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1625 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): 0.0545 Pa (0.000409 mm Hg) Log Koa (Koawin est ): 10.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E-005 Octanol/air (Koa) model: 0.00421 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00198 Mackay model : 0.00438 Octanol/air (Koa) model: 0.252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 301.0049 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.585 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 0.00318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1702 Log Koc: 3.231 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 = 0.974 (BCF = 9.428) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 4.88E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.852E+009 hours (7.718E+007 days) Half-Life from Model Lake : 2.021E+010 hours (8.42E+008 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 4.43e-006 0.526 1000 Water 20.2 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.0969 8.1e+003 0 Persistence Time: 1.51e+003 hr
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