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N-[2-(3-Methylphenoxy)ethyl]-2-nitro-5-(1-pyrrolidinyl)aniline
Cc1cccc(c1)OCCNc2cc(ccc2[N+](=O)[O-])N3CCCC3
InChI=1S/C19H23N3O3/c1-15-5-4-6-17(13-15)25-12-9-20-18-14-16(21-10-2-3-11-21)7-8-19(18)22(23)24/h4-8,13-14,20H,2-3,9-12H2,1H3
IYECCJLABJLPSS-UHFFFAOYSA-N
CSID:2130766, http://www.chemspider.com/Chemical-Structure.2130766.html (accessed 16:33, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.32 (Adapted Stein & Brown method) Melting Pt (deg C): 195.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-009 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.1898 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.098807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.83E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.373E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -8.937 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.287 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0275 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7524 (months ) Biowin4 (Primary Survey Model) : 2.8590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2617 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0205 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): 3.24E-005 Pa (2.43E-007 mm Hg) Log Koa (Koawin est ): 14.287 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0926 Octanol/air (Koa) model: 47.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.77 Mackay model : 0.881 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.0298 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.459E+004 Log Koc: 4.649 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 = 3.416 (BCF = 2608) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 2.83E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.823E+007 hours (1.593E+006 days) Half-Life from Model Lake : 4.17E+008 hours (1.738E+007 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.000534 1.01 1000 Water 4.74 1.44e+003 1000 Soil 65 2.88e+003 1000 Sediment 30.2 1.3e+004 0 Persistence Time: 3.96e+003 hr
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