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4-Chloro-2-nitro-N-(1-phenylethyl)aniline
CC(c1ccccc1)Nc2ccc(cc2[N+](=O)[O-])Cl
InChI=1S/C14H13ClN2O2/c1-10(11-5-3-2-4-6-11)16-13-8-7-12(15)9-14(13)17(18)19/h2-10,16H,1H3
FRDYKCBJBLZPEL-UHFFFAOYSA-N
CSID:4201621, http://www.chemspider.com/Chemical-Structure.4201621.html (accessed 17:26, May 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.93 (Adapted Stein & Brown method) Melting Pt (deg C): 140.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-006 (Modified Grain method) Subcooled liquid VP: 2.15E-005 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): 2.456 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6482 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.164E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -5.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0227 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0985 (months ) Biowin4 (Primary Survey Model) : 3.0713 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3938 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6498 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): 0.00287 Pa (2.15E-005 mm Hg) Log Koa (Koawin est ): 10.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00105 Octanol/air (Koa) model: 0.00647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0364 Mackay model : 0.0773 Octanol/air (Koa) model: 0.341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.3918 E-12 cm3/molecule-sec Half-Life = 0.439 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.262 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0568 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8243 Log Koc: 3.916 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 = 2.756 (BCF = 570.5) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.87E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.394E+004 hours (1414 days) Half-Life from Model Lake : 3.704E+005 hours (1.543E+004 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0828 10.5 1000 Water 9.15 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 8.82 1.3e+004 0 Persistence Time: 2.49e+003 hr
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