Try beta.chemspider
N,N-Dimethyl-4-[(4-nitrophenyl)diazenyl]aniline
CN(C)c2ccc(/N=N/c1ccc(cc1)[N+]([O-])=O)cc2
InChI=1S/C14H14N4O2/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)18(19)20/h3-10H,1-2H3
LSFRFLVWCKLQTO-UHFFFAOYSA-N
CSID:10447124, http://www.chemspider.com/Chemical-Structure.10447124.html (accessed 17:29, Apr 26, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.82 (Adapted Stein & Brown method) Melting Pt (deg C): 142.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.35E-008 (Modified Grain method) MP (exp database): 236 deg C VP (exp database): 1.00E-10 mm Hg at 25 deg C Subcooled liquid VP: 1.22E-008 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.6728 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.00054 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.234 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-010 atm-m3/mole Group Method: Incomplete Exper Database: 6.59E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.885E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -5.570 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1333 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8771 (months ) Biowin4 (Primary Survey Model) : 3.0086 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3437 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3754 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): 1.63E-006 Pa (1.22E-008 mm Hg) Log Koa (Koawin est ): 10.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84 Octanol/air (Koa) model: 0.00437 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 0.259 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.1519 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1050 Log Koc: 3.021 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 = 1.000 (BCF = 10) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 6.59E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.461E+004 hours (608.7 days) Half-Life from Model Lake : 1.595E+005 hours (6646 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.0371 1.72 1000 Water 10.5 1.44e+003 1000 Soil 73.7 2.88e+003 1000 Sediment 15.8 1.3e+004 0 Persistence Time: 2.01e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight