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N-[2-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-2-(2-nitrophenoxy)acetamide
COc1ccc(cc1)C(CNC(=O)COc2ccccc2[N+](=O)[O-])N3CCCC3
InChI=1S/C21H25N3O5/c1-28-17-10-8-16(9-11-17)19(23-12-4-5-13-23)14-22-21(25)15-29-20-7-3-2-6-18(20)24(26)27/h2-3,6-11,19H,4-5,12-15H2,1H3,(H,22,25)
FLTYSIIOVAJLDK-UHFFFAOYSA-N
CSID:12257398, http://www.chemspider.com/Chemical-Structure.12257398.html (accessed 19:17, May 21, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.14 (Adapted Stein & Brown method) Melting Pt (deg C): 243.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-012 (Modified Grain method) Subcooled liquid VP: 5.93E-010 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): 2.657 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.25E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.104E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -15.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5210 Biowin2 (Non-Linear Model) : 0.4484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7216 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2347 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0026 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9027 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): 7.91E-008 Pa (5.93E-010 mm Hg) Log Koa (Koawin est ): 18.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.9 Octanol/air (Koa) model: 1.12E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.5537 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.870 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.654E+004 Log Koc: 4.884 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 = 1.712 (BCF = 51.53) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 7.25E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.614E+014 hours (6.725E+012 days) Half-Life from Model Lake : 1.761E+015 hours (7.336E+013 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 3.52e-008 1.74 1000 Water 6.1 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.241 3.89e+004 0 Persistence Time: 6.85e+003 hr
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