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3-Methyl-2,3-dihydro-1H-indolizinium
CC2CCc1cccc[n+]12
InChI=1S/C9H12N/c1-8-5-6-9-4-2-3-7-10(8)9/h2-4,7-8H,5-6H2,1H3/q+1
KNWLQTRKUQEIMX-UHFFFAOYSA-N
CSID:10588763, http://www.chemspider.com/Chemical-Structure.10588763.html (accessed 22:24, 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) = 2.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.73 (Adapted Stein & Brown method) Melting Pt (deg C): 10.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.331 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 441.5 log Kow used: 2.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8084.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.324E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -2.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7383 Biowin2 (Non-Linear Model) : 0.8429 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8278 (weeks ) Biowin4 (Primary Survey Model) : 3.5856 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3226 Biowin6 (MITI Non-Linear Model): 0.2961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1724 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): 40.4 Pa (0.303 mm Hg) Log Koa (Koawin est ): 4.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E-008 Octanol/air (Koa) model: 2.33E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.68E-006 Mackay model : 5.94E-006 Octanol/air (Koa) model: 1.87E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.2534 E-12 cm3/molecule-sec Half-Life = 2.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 30.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.6 Log Koc: 2.517 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 = 1.375 (BCF = 23.74) log Kow used: 2.70 (estimated) Volatilization from Water: Henry LC: 0.000129 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.44 hours Half-Life from Model Lake : 167.4 hours (6.975 days) Removal In Wastewater Treatment: Total removal: 9.63 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.56 percent Total to Air: 5.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.95 60.4 1000 Water 22.6 360 1000 Soil 72.2 720 1000 Sediment 0.22 3.24e+003 0 Persistence Time: 413 hr
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