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N-[5-(Diethylamino)-2-pentanyl]-N-(4-nitrobenzyl)benzamide
CCN(CC)CCCC(C)N(Cc1ccc(cc1)[N+](=O)[O-])C(=O)c2ccccc2
InChI=1S/C23H31N3O3/c1-4-24(5-2)17-9-10-19(3)25(23(27)21-11-7-6-8-12-21)18-20-13-15-22(16-14-20)26(28)29/h6-8,11-16,19H,4-5,9-10,17-18H2,1-3H3
VVUUFOROTMXSJP-UHFFFAOYSA-N
CSID:2377411, http://www.chemspider.com/Chemical-Structure.2377411.html (accessed 15:40, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.98 (Adapted Stein & Brown method) Melting Pt (deg C): 219.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 0.2576 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.27164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.23E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.091E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3862 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8641 (months ) Biowin4 (Primary Survey Model) : 3.0882 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4004 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9434 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 16.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 1.39E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 128.3802 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.902E+005 Log Koc: 5.591 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 = 2.636 (BCF = 433) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 9.23E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+011 hours (5.27E+009 days) Half-Life from Model Lake : 1.38E+012 hours (5.749E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 4.42e-006 2 1000 Water 8.01 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.31 1.3e+004 0 Persistence Time: 3.02e+003 hr
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