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4-(Ammoniomethyl)-1-isopropylpiperidinium
C([NH+]1CCC(C[NH3+])CC1)(C)C
InChI=1S/C9H20N2/c1-8(2)11-5-3-9(7-10)4-6-11/h8-9H,3-7,10H2,1-2H3/p+2
IYCMYOWBZQNVBV-UHFFFAOYSA-P
CSID:5592337, http://www.chemspider.com/Chemical-Structure.5592337.html (accessed 09:42, 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) = -0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.67 (Adapted Stein & Brown method) Melting Pt (deg C): 226.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-011 (Modified Grain method) Subcooled liquid VP: 4.83E-009 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): 8.451e+004 log Kow used: -0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.231E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.10 (KowWin est) Log Kaw used: -14.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6722 Biowin2 (Non-Linear Model) : 0.6816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8494 (weeks ) Biowin4 (Primary Survey Model) : 3.6194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3229 Biowin6 (MITI Non-Linear Model): 0.3535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3412 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): 6.44E-007 Pa (4.83E-009 mm Hg) Log Koa (Koawin est ): 14.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.66 Octanol/air (Koa) model: 89.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.8648 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 814.7 Log Koc: 2.911 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 = 0.500 (BCF = 3.162) log Kow used: -0.10 (estimated) Volatilization from Water: Henry LC: 5.3E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.39E+013 hours (5.791E+011 days) Half-Life from Model Lake : 1.516E+014 hours (6.317E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.42e-007 4.51 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 582 hr
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