1-(4-Methoxyphenyl)methanamine
COc1ccc(cc1)CN
InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
IDPURXSQCKYKIJ-UHFFFAOYSA-N
CSID:67982, http://www.chemspider.com/Chemical-Structure.67982.html (accessed 06:20, Sep 28, 2023)
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) = 1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 223.82 (Adapted Stein & Brown method) Melting Pt (deg C): 34.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0439 (Modified Grain method) BP (exp database): 236.5 deg C Subcooled liquid VP: 0.053 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): 9.127e+004 log Kow used: 1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18554 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 : 3.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.682E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.15 (KowWin est) Log Kaw used: -5.830 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.980 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9680 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8623 (weeks ) Biowin4 (Primary Survey Model) : 3.7702 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5101 Biowin6 (MITI Non-Linear Model): 0.4947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7228 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.07 Pa (0.053 mm Hg) Log Koa (Koawin est ): 6.980 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E-007 Octanol/air (Koa) model: 2.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.53E-005 Mackay model : 3.4E-005 Octanol/air (Koa) model: 0.000188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.7145 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.263 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 276.9 Log Koc: 2.442 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 = 0.186 (BCF = 1.533) log Kow used: 1.15 (estimated) Volatilization from Water: Henry LC: 3.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.894E+004 hours (789.3 days) Half-Life from Model Lake : 2.068E+005 hours (8615 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.335 4.53 1000 Water 38.5 360 1000 Soil 61.1 720 1000 Sediment 0.0798 3.24e+003 0 Persistence Time: 442 hr
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