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1-[2-(Cyclopropylamino)-2-oxoethyl]-2,3-dimethylpyridinium
O=C(NC1CC1)C[n+]2c(c(ccc2)C)C
InChI=1S/C12H16N2O/c1-9-4-3-7-14(10(9)2)8-12(15)13-11-5-6-11/h3-4,7,11H,5-6,8H2,1-2H3/p+1
MVNAMNKMFANDBQ-UHFFFAOYSA-O
CSID:7120921, http://www.chemspider.com/Chemical-Structure.7120921.html (accessed 21:29, Apr 26, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.29 (Adapted Stein & Brown method) Melting Pt (deg C): 137.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.18E-006 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 417.5 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83740 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.057E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -8.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9693 Biowin2 (Non-Linear Model) : 0.9809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5416 (weeks-months) Biowin4 (Primary Survey Model) : 3.6199 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4369 Biowin6 (MITI Non-Linear Model): 0.3172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9362 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): 0.00577 Pa (4.33E-005 mm Hg) Log Koa (Koawin est ): 11.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00052 Octanol/air (Koa) model: 0.027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0184 Mackay model : 0.0399 Octanol/air (Koa) model: 0.684 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.9538 E-12 cm3/molecule-sec Half-Life = 1.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 630.8 Log Koc: 2.800 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 = 1.097 (BCF = 12.51) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 4.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.766E+007 hours (7.358E+005 days) Half-Life from Model Lake : 1.927E+008 hours (8.027E+006 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 0.000419 32.3 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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