- Double-bond stereo
N,N-Dimethyl-4-[(E)-phenyldiazenyl]aniline
CN(C)c1ccc(cc1)/N=N/c2ccccc2
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3/b16-15+
JCYPECIVGRXBMO-FOCLMDBBSA-N
CSID:5829, http://www.chemspider.com/Chemical-Structure.5829.html (accessed 09:25, Mar 19, 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) = 4.29 Log Kow (Exper. database match) = 4.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.76 (Adapted Stein & Brown method) Melting Pt (deg C): 77.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-005 (Modified Grain method) MP (exp database): 117 deg C VP (exp database): 7.00E-08 mm Hg at 25 deg C Subcooled liquid VP: 5.69E-007 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): 1.463 log Kow used: 4.58 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.23 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.211 mg/L Wat Sol (Exper. database match) = 0.23 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 : 2.34E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.538E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (exp database) Log Kaw used: -5.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3213 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1681 (months ) Biowin4 (Primary Survey Model) : 3.1868 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0140 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0386 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): 7.59E-005 Pa (5.69E-007 mm Hg) Log Koa (Koawin est ): 9.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0395 Octanol/air (Koa) model: 0.000975 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.588 Mackay model : 0.76 Octanol/air (Koa) model: 0.0724 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.8571 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 910.3 Log Koc: 2.959 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: 4.58 (expkow database) Volatilization from Water: Henry LC: 2.34E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3757 hours (156.5 days) Half-Life from Model Lake : 4.111E+004 hours (1713 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.0416 1.71 1000 Water 11.4 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 13.5 1.3e+004 0 Persistence Time: 1.88e+003 hr
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