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N-(4-Iodophenyl)-3-(5-methyl-2-furyl)propanamide
Cc1ccc(o1)CCC(=O)Nc2ccc(cc2)I
InChI=1S/C14H14INO2/c1-10-2-7-13(18-10)8-9-14(17)16-12-5-3-11(15)4-6-12/h2-7H,8-9H2,1H3,(H,16,17)
DKTAKVQQUMZOBL-UHFFFAOYSA-N
CSID:2252376, http://www.chemspider.com/Chemical-Structure.2252376.html (accessed 15:48, Jun 16, 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) = 4.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.09 (Adapted Stein & Brown method) Melting Pt (deg C): 185.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-008 (Modified Grain method) Subcooled liquid VP: 7.72E-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): 1.042 log Kow used: 4.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6654 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.266E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (KowWin est) Log Kaw used: -8.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1393 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1654 (months ) Biowin4 (Primary Survey Model) : 3.2766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5174 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7719 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): 0.000103 Pa (7.72E-007 mm Hg) Log Koa (Koawin est ): 12.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0291 Octanol/air (Koa) model: 0.853 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.513 Mackay model : 0.7 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.5533 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.933 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4212 Log Koc: 3.625 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 = 2.675 (BCF = 472.9) log Kow used: 4.38 (estimated) Volatilization from Water: Henry LC: 1.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.529E+006 hours (2.72E+005 days) Half-Life from Model Lake : 7.123E+007 hours (2.968E+006 days) Removal In Wastewater Treatment: Total removal: 49.60 percent Total biodegradation: 0.47 percent Total sludge adsorption: 49.12 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 0.00178 1.87 1000 Water 8.08 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 6.03 1.3e+004 0 Persistence Time: 2.96e+003 hr
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