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2-{[5-(4-Iodophenoxy)pentyl]amino}ethanol
c1cc(ccc1OCCCCCNCCO)I
InChI=1S/C13H20INO2/c14-12-4-6-13(7-5-12)17-11-3-1-2-8-15-9-10-16/h4-7,15-16H,1-3,8-11H2
CDJFYIKPMMQNJQ-UHFFFAOYSA-N
CSID:1683669, http://www.chemspider.com/Chemical-Structure.1683669.html (accessed 08:21, Apr 25, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.87 (Adapted Stein & Brown method) Melting Pt (deg C): 142.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-008 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 112 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 330.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-012 atm-m3/mole Group Method: 3.70E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.385E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -9.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2671 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5088 (weeks-months) Biowin4 (Primary Survey Model) : 3.4667 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0576 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1244 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): 3.73E-005 Pa (2.8E-007 mm Hg) Log Koa (Koawin est ): 13.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0804 Octanol/air (Koa) model: 4.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.744 Mackay model : 0.865 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.4870 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.172 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 436.1 Log Koc: 2.640 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 = 1.135 (BCF = 13.63) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 3.7E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.957E+008 hours (1.232E+007 days) Half-Life from Model Lake : 3.226E+009 hours (1.344E+008 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.000123 2.34 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.467 8.1e+003 0 Persistence Time: 1.81e+003 hr
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