4-[4-(2-Aminoethyl)-2-iodophenoxy]phenol
C1=CC(=CC=C1O)OC2=C(C=C(C=C2)CCN)I
InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2
XIINYOJWNGOUPF-UHFFFAOYSA-N
CSID:8126125, http://www.chemspider.com/Chemical-Structure.8126125.html (accessed 08:35, Mar 19, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.45 (Adapted Stein & Brown method) Melting Pt (deg C): 170.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-008 (Modified Grain method) Subcooled liquid VP: 5.04E-007 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): 380.6 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 161.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-013 atm-m3/mole Group Method: 3.70E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.916E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -10.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2761 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3172 (weeks-months) Biowin4 (Primary Survey Model) : 3.2998 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3845 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5083 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): 6.72E-005 Pa (5.04E-007 mm Hg) Log Koa (Koawin est ): 13.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0446 Octanol/air (Koa) model: 24.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.617 Mackay model : 0.781 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2049 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.063 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.699 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.982E+004 Log Koc: 4.475 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 = 1.796 (BCF = 62.51) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 3.7E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.982E+009 hours (1.243E+008 days) Half-Life from Model Lake : 3.253E+010 hours (1.356E+009 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 8.56e-006 4.13 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.476 8.1e+003 0 Persistence Time: 1.81e+003 hr
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