- Double-bond stereo
Ethyl 4-[(1E)-3,3-dimethyl-1-triazen-1-yl]benzoate
CCOC(=O)c1ccc(cc1)/N=N/N(C)C
InChI=1S/C11H15N3O2/c1-4-16-11(15)9-5-7-10(8-6-9)12-13-14(2)3/h5-8H,4H2,1-3H3/b13-12+
PDOLRHLZGYQIGP-OUKQBFOZSA-N
CSID:28487, http://www.chemspider.com/Chemical-Structure.28487.html (accessed 18:37, Mar 28, 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) = 2.73 Log Kow (Exper. database match) = 3.66 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 308.27 (Adapted Stein & Brown method) Melting Pt (deg C): 60.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000589 (Modified Grain method) Subcooled liquid VP: 0.00126 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): 25.38 log Kow used: 3.66 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.756E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (exp database) Log Kaw used: -6.727 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8164 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8504 (weeks ) Biowin4 (Primary Survey Model) : 3.7575 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4811 Biowin6 (MITI Non-Linear Model): 0.3900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4135 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): 0.168 Pa (0.00126 mm Hg) Log Koa (Koawin est ): 10.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E-005 Octanol/air (Koa) model: 0.00598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000645 Mackay model : 0.00143 Octanol/air (Koa) model: 0.324 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3659 E-12 cm3/molecule-sec Half-Life = 2.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.399 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.6 Log Koc: 2.096 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec Kb Half-Life at pH 8: 32.188 years Kb Half-Life at pH 7: 321.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 3.66 (expkow database) Volatilization from Water: Henry LC: 4.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897E+005 hours (7906 days) Half-Life from Model Lake : 2.07E+006 hours (8.625E+004 days) Removal In Wastewater Treatment: Total removal: 17.21 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.077 58.8 1000 Water 16.2 360 1000 Soil 82.7 720 1000 Sediment 0.998 3.24e+003 0 Persistence Time: 776 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight