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4-Nitro-N,N-diphenylaniline
c1ccc(cc1)N(c2ccccc2)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C18H14N2O2/c21-20(22)18-13-11-17(12-14-18)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
UQOKZDUUBVGFAK-UHFFFAOYSA-N
CSID:310865, http://www.chemspider.com/Chemical-Structure.310865.html (accessed 22:38, May 2, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.96 (Adapted Stein & Brown method) Melting Pt (deg C): 250.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-015 (Modified Grain method) Subcooled liquid VP: 5.83E-013 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): 71.96 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.7865 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.097E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -15.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6598 Biowin2 (Non-Linear Model) : 0.5615 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3446 (weeks-months) Biowin4 (Primary Survey Model) : 3.1492 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1336 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5761 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): 7.77E-011 Pa (5.83E-013 mm Hg) Log Koa (Koawin est ): 18.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.86E+004 Octanol/air (Koa) model: 4.76E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.669E+005 Log Koc: 5.565 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 = 1.358 (BCF = 22.8) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 5.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.694E+014 hours (7.057E+012 days) Half-Life from Model Lake : 1.848E+015 hours (7.699E+013 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 0.000121 1.28 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.166 8.1e+003 0 Persistence Time: 1.7e+003 hr
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