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2-(2-Chlorophenyl)-N-methylethanamine
CNCCC1=CC=CC=C1Cl
InChI=1S/C9H12ClN/c1-11-7-6-8-4-2-3-5-9(8)10/h2-5,11H,6-7H2,1H3
DTJKAALGEAHUIV-UHFFFAOYSA-N
CSID:10635036, http://www.chemspider.com/Chemical-Structure.10635036.html (accessed 11:51, May 11, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.40 (Adapted Stein & Brown method) Melting Pt (deg C): 32.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0412 (Modified Grain method) Subcooled liquid VP: 0.0481 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): 5102 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2032.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-006 atm-m3/mole Group Method: 3.88E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.803E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -4.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6929 Biowin2 (Non-Linear Model) : 0.5674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5672 (weeks-months) Biowin4 (Primary Survey Model) : 3.4124 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2739 Biowin6 (MITI Non-Linear Model): 0.1120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0540 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): 6.41 Pa (0.0481 mm Hg) Log Koa (Koawin est ): 6.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E-007 Octanol/air (Koa) model: 1.28E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.69E-005 Mackay model : 3.74E-005 Octanol/air (Koa) model: 0.000103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7687 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.72E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1644 Log Koc: 3.216 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 = 1.185 (BCF = 15.31) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 3.88E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1967 hours (81.95 days) Half-Life from Model Lake : 2.157E+004 hours (898.6 days) Removal In Wastewater Treatment: Total removal: 2.98 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.162 3.3 1000 Water 23.6 900 1000 Soil 76 1.8e+003 1000 Sediment 0.177 8.1e+003 0 Persistence Time: 937 hr
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