Try beta.chemspider
- Double-bond stereo
2-[(1E)-3,3-Dimethyl-1-triazen-1-yl]benzoic acid
CN(C)/N=N/c1ccccc1C(=O)O
InChI=1S/C9H11N3O2/c1-12(2)11-10-8-6-4-3-5-7(8)9(13)14/h3-6H,1-2H3,(H,13,14)/b11-10+
IUQFGMCLWBGIIA-ZHACJKMWSA-N
CSID:79725, http://www.chemspider.com/Chemical-Structure.79725.html (accessed 05:25, Jun 1, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.92 (Adapted Stein & Brown method) Melting Pt (deg C): 103.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-005 (Modified Grain method) Subcooled liquid VP: 0.000334 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): 1041 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.385E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -9.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8324 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8601 (weeks ) Biowin4 (Primary Survey Model) : 3.5767 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5480 Biowin6 (MITI Non-Linear Model): 0.4781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5608 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0445 Pa (0.000334 mm Hg) Log Koa (Koawin est ): 11.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E-005 Octanol/air (Koa) model: 0.0484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00243 Mackay model : 0.00536 Octanol/air (Koa) model: 0.795 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2604 E-12 cm3/molecule-sec Half-Life = 3.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.367 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00389 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.89 Log Koc: 1.110 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 = 0.500 (BCF = 3.162) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 1.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.535E+007 hours (3.14E+006 days) Half-Life from Model Lake : 8.22E+008 hours (3.425E+007 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 0.00021 78.7 1000 Water 23.5 360 1000 Soil 76.4 720 1000 Sediment 0.0778 3.24e+003 0 Persistence Time: 703 hr
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