2-(2-Benzyl-4-iodophenoxy)-N,N-dimethylethanamine
CN(C)CCOc1ccc(cc1Cc2ccccc2)I
InChI=1S/C17H20INO/c1-19(2)10-11-20-17-9-8-16(18)13-15(17)12-14-6-4-3-5-7-14/h3-9,13H,10-12H2,1-2H3
JALWTJALKALLHX-UHFFFAOYSA-N
CSID:361190, http://www.chemspider.com/Chemical-Structure.361190.html (accessed 04:42, Apr 18, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.94 (Adapted Stein & Brown method) Melting Pt (deg C): 146.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-007 (Modified Grain method) Subcooled liquid VP: 7.89E-006 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): 2.361 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.33E-009 atm-m3/mole Group Method: 1.20E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.795E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -6.752 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0832 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9459 (months ) Biowin4 (Primary Survey Model) : 2.8961 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5860 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8350 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): 0.00105 Pa (7.89E-006 mm Hg) Log Koa (Koawin est ): 11.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00285 Octanol/air (Koa) model: 0.126 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0934 Mackay model : 0.186 Octanol/air (Koa) model: 0.91 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.3722 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.066 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.466E+004 Log Koc: 4.738 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 = 3.120 (BCF = 1318) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.527E+004 hours (3970 days) Half-Life from Model Lake : 1.039E+006 hours (4.331E+004 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0244 2.13 1000 Water 7.86 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 22 1.3e+004 0 Persistence Time: 2.61e+003 hr
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