Try beta.chemspider
1-(4-Fluoro-2-nitrophenyl)pyrrolidine
c1cc(c(cc1F)[N+](=O)[O-])N2CCCC2
InChI=1S/C10H11FN2O2/c11-8-3-4-9(10(7-8)13(14)15)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2
PSUGFUCCTASXGW-UHFFFAOYSA-N
CSID:2019076, http://www.chemspider.com/Chemical-Structure.2019076.html (accessed 00:24, May 22, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.05 (Adapted Stein & Brown method) Melting Pt (deg C): 100.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000325 (Modified Grain method) Subcooled liquid VP: 0.00175 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): 38.58 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.330E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -3.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6728 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9033 (months ) Biowin4 (Primary Survey Model) : 3.1615 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0647 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2192 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): 0.233 Pa (0.00175 mm Hg) Log Koa (Koawin est ): 6.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-005 Octanol/air (Koa) model: 1.03E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000464 Mackay model : 0.00103 Octanol/air (Koa) model: 8.22E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.6667 E-12 cm3/molecule-sec Half-Life = 0.494 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 609.4 Log Koc: 2.785 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 = 1.655 (BCF = 45.19) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 6.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 128.2 hours (5.341 days) Half-Life from Model Lake : 1520 hours (63.33 days) Removal In Wastewater Treatment: Total removal: 6.58 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.09 percent Total to Air: 0.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.345 11.8 1000 Water 15.7 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.453 1.3e+004 0 Persistence Time: 1.49e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight