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2-(4-Methylphenyl)ethanaminium
c1cc(ccc1CC[NH3+])C
InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3/p+1
VKJXAQYPOTYDLO-UHFFFAOYSA-O
CSID:5361754, http://www.chemspider.com/Chemical-Structure.5361754.html (accessed 02:31, Apr 25, 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) = -1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.27 (Adapted Stein & Brown method) Melting Pt (deg C): 151.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.67E-007 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 7.224e+005 log Kow used: -1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.31E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.08 (KowWin est) Log Kaw used: -11.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7920 Biowin2 (Non-Linear Model) : 0.9028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7484 (weeks-months) Biowin4 (Primary Survey Model) : 3.5141 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3657 Biowin6 (MITI Non-Linear Model): 0.4852 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4509 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): 0.00252 Pa (1.89E-005 mm Hg) Log Koa (Koawin est ): 10.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00119 Octanol/air (Koa) model: 0.00601 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0412 Mackay model : 0.087 Octanol/air (Koa) model: 0.325 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.1704 E-12 cm3/molecule-sec Half-Life = 0.589 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0641 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1162 Log Koc: 3.065 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: -1.08 (estimated) Volatilization from Water: Henry LC: 8.31E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.223E+009 hours (3.426E+008 days) Half-Life from Model Lake : 8.971E+010 hours (3.738E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.23e-006 14.1 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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