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1-(5-Chloro-2-methoxyphenyl)methanamine
COc1ccc(cc1CN)Cl
InChI=1S/C8H10ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3
GIGGUFCYUVFLJZ-UHFFFAOYSA-N
CSID:11527549, http://www.chemspider.com/Chemical-Structure.11527549.html (accessed 01:42, Jul 2, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.93 (Adapted Stein & Brown method) Melting Pt (deg C): 53.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0124 (Modified Grain method) Subcooled liquid VP: 0.0229 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): 1.805e+004 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4718.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.551E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -5.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.750 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7692 Biowin2 (Non-Linear Model) : 0.8715 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5796 (weeks-months) Biowin4 (Primary Survey Model) : 3.5552 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4056 Biowin6 (MITI Non-Linear Model): 0.2051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4159 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): 3.05 Pa (0.0229 mm Hg) Log Koa (Koawin est ): 7.750 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E-007 Octanol/air (Koa) model: 1.38E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.55E-005 Mackay model : 7.86E-005 Octanol/air (Koa) model: 0.0011 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.1651 E-12 cm3/molecule-sec Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.363 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.7E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 457.8 Log Koc: 2.661 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 = 0.682 (BCF = 4.807) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 2.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+004 hours (1193 days) Half-Life from Model Lake : 3.123E+005 hours (1.301E+004 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.166 6.73 1000 Water 30.4 900 1000 Soil 69.4 1.8e+003 1000 Sediment 0.0945 8.1e+003 0 Persistence Time: 1.01e+003 hr
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