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- Double-bond stereo
N-{4-[(E)-(2-Hydroxy-5-methylphenyl)diazenyl]phenyl}acetamide
Cc1ccc(c(c1)/N=N/c2ccc(cc2)NC(=O)C)O
InChI=1S/C15H15N3O2/c1-10-3-8-15(20)14(9-10)18-17-13-6-4-12(5-7-13)16-11(2)19/h3-9,20H,1-2H3,(H,16,19)/b18-17+
PXOZAFXVEWKXED-ISLYRVAYSA-N
CSID:10468668, http://www.chemspider.com/Chemical-Structure.10468668.html (accessed 16:25, May 4, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.53 (Adapted Stein & Brown method) Melting Pt (deg C): 196.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-010 (Modified Grain method) MP (exp database): 195 deg C VP (exp database): 5.00E-11 mm Hg at 25 deg C Subcooled liquid VP: 2.4E-009 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): 10.25 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.18 mg/L (25 deg C) Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 257.67 mg/L Wat Sol (Exper. database match) = 1.18 Exper. Ref: BAUGHMAN,GL & PERENICH,TA (1988) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-015 atm-m3/mole Group Method: Incomplete Exper Database: 1.50E-11 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.646E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -9.212 (exp database) Log Koa (KOAWIN v1.10 estimate): 13.192 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7581 Biowin2 (Non-Linear Model) : 0.0077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2310 (months ) Biowin4 (Primary Survey Model) : 3.5830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1553 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7704 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): 3.2E-007 Pa (2.4E-009 mm Hg) Log Koa (Koawin est ): 13.192 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38 Octanol/air (Koa) model: 3.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4881 E-12 cm3/molecule-sec Half-Life = 0.498 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.973 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1205 Log Koc: 3.081 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: 3.98 (estimated) Volatilization from Water: Henry LC: 1.5E-011 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.405E+007 hours (2.669E+006 days) Half-Life from Model Lake : 6.988E+008 hours (2.912E+007 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 0.00266 11.9 1000 Water 8.56 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.44 1.3e+004 0 Persistence Time: 2.9e+003 hr
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