N-[2-(2-Iodophenoxy)ethyl]cyclopropanamine
c1ccc(c(c1)OCCNC2CC2)I
InChI=1S/C11H14INO/c12-10-3-1-2-4-11(10)14-8-7-13-9-5-6-9/h1-4,9,13H,5-8H2
DMRMQLPETKMFTM-UHFFFAOYSA-N
CSID:119124, http://www.chemspider.com/Chemical-Structure.119124.html (accessed 13:54, Apr 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.29 (Adapted Stein & Brown method) Melting Pt (deg C): 95.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.91E-005 (Modified Grain method) Subcooled liquid VP: 0.000429 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): 117.4 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.027E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1303 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4506 (weeks-months) Biowin4 (Primary Survey Model) : 3.4037 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1616 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6611 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): 0.0572 Pa (0.000429 mm Hg) Log Koa (Koawin est ): 9.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E-005 Octanol/air (Koa) model: 0.00116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00189 Mackay model : 0.00418 Octanol/air (Koa) model: 0.0847 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.1152 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00303 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 480.7 Log Koc: 2.682 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 = 2.013 (BCF = 103) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.927E+004 hours (2469 days) Half-Life from Model Lake : 6.467E+005 hours (2.695E+004 days) Removal In Wastewater Treatment: Total removal: 13.50 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.0569 2.37 1000 Water 15.1 900 1000 Soil 83.7 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.31e+003 hr
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