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N,N-Diisopropyl-5-methoxy-2-penten-1-aminium
CC(C)[NH+](CC=CCCOC)C(C)C
InChI=1S/C12H25NO/c1-11(2)13(12(3)4)9-7-6-8-10-14-5/h6-7,11-12H,8-10H2,1-5H3/p+1
UQJGQYQOMXDBTN-UHFFFAOYSA-O
CSID:3297941, http://www.chemspider.com/Chemical-Structure.3297941.html (accessed 06:52, Jun 13, 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) = 2.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.02 (Adapted Stein & Brown method) Melting Pt (deg C): -4.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0912 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1687 log Kow used: 2.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6082.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.84 (KowWin est) Log Kaw used: -3.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.669 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1000 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4952 (weeks-months) Biowin4 (Primary Survey Model) : 3.2624 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0971 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2947 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): 11.4 Pa (0.0857 mm Hg) Log Koa (Koawin est ): 6.669 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.63E-007 Octanol/air (Koa) model: 1.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.48E-006 Mackay model : 2.1E-005 Octanol/air (Koa) model: 9.16E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 178.9457 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.5457 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.717 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.52E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 310 Log Koc: 2.491 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 = 1.487 (BCF = 30.67) log Kow used: 2.84 (estimated) Volatilization from Water: Henry LC: 3.63E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 229.2 hours (9.548 days) Half-Life from Model Lake : 2618 hours (109.1 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.42 percent Total to Air: 0.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0431 0.855 1000 Water 20.4 900 1000 Soil 79.3 1.8e+003 1000 Sediment 0.327 8.1e+003 0 Persistence Time: 981 hr
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