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N-[3-(Diethylamino)propyl]-3-iodobenzamide
CCN(CC)CCCNC(=O)c1cccc(c1)I
InChI=1S/C14H21IN2O/c1-3-17(4-2)10-6-9-16-14(18)12-7-5-8-13(15)11-12/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,16,18)
JNBXNUPSZYFKOR-UHFFFAOYSA-N
CSID:2653165, http://www.chemspider.com/Chemical-Structure.2653165.html (accessed 19:45, Jul 10, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.79 (Adapted Stein & Brown method) Melting Pt (deg C): 176.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-008 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 5.075 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.783E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -10.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1777 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0491 (months ) Biowin4 (Primary Survey Model) : 3.1184 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4210 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2176 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): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 13.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.6013 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.204 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3433 Log Koc: 3.536 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 = 2.027 (BCF = 106.4) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.386E+008 hours (2.661E+007 days) Half-Life from Model Lake : 6.967E+009 hours (2.903E+008 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.64e-005 2.41 1000 Water 9.13 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.869 1.3e+004 0 Persistence Time: 2.84e+003 hr
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