Try beta.chemspider
4-(4-Acetamidobenzyl)-N-(2-iodophenyl)-1,4-diazepane-1-carboxamide
CC(=O)Nc1ccc(cc1)CN2CCCN(CC2)C(=O)Nc3ccccc3I
InChI=1S/C21H25IN4O2/c1-16(27)23-18-9-7-17(8-10-18)15-25-11-4-12-26(14-13-25)21(28)24-20-6-3-2-5-19(20)22/h2-3,5-10H,4,11-15H2,1H3,(H,23,27)(H,24,28)
RXIIKBDWGIBQCW-UHFFFAOYSA-N
CSID:3090525, http://www.chemspider.com/Chemical-Structure.3090525.html (accessed 01:34, May 29, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.52 (Adapted Stein & Brown method) Melting Pt (deg C): 276.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-014 (Modified Grain method) Subcooled liquid VP: 7.65E-012 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): 0.9228 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.916E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -18.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2406 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7572 (months ) Biowin4 (Primary Survey Model) : 2.9277 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.9858 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2571 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): 1.02E-009 Pa (7.65E-012 mm Hg) Log Koa (Koawin est ): 21.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.94E+003 Octanol/air (Koa) model: 2.06E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.2078 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.725E+004 Log Koc: 4.674 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 = 1.950 (BCF = 89.07) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 8.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.62E+017 hours (6.749E+015 days) Half-Life from Model Lake : 1.767E+018 hours (7.363E+016 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 8.9e-009 1.87 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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