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- Double-bond stereo
(1E)-3,3-Diethyl-1-phenyl-1-triazene
CCN(CC)/N=N/c1ccccc1
InChI=1S/C10H15N3/c1-3-13(4-2)12-11-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/b12-11+
JHPQXSWFRNIFCC-VAWYXSNFSA-N
CSID:74961, http://www.chemspider.com/Chemical-Structure.74961.html (accessed 11:56, Apr 24, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.37 (Adapted Stein & Brown method) Melting Pt (deg C): 12.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0183 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 73.06 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1824.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.842E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -4.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7913 Biowin2 (Non-Linear Model) : 0.9081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8295 (weeks ) Biowin4 (Primary Survey Model) : 3.5969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3256 Biowin6 (MITI Non-Linear Model): 0.2511 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4700 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): 2.43 Pa (0.0182 mm Hg) Log Koa (Koawin est ): 7.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-006 Octanol/air (Koa) model: 1.52E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.47E-005 Mackay model : 9.89E-005 Octanol/air (Koa) model: 0.00122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4796 E-12 cm3/molecule-sec Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.18E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 538.4 Log Koc: 2.731 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: 3.38 (estimated) Volatilization from Water: Henry LC: 9.46E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 825.3 hours (34.39 days) Half-Life from Model Lake : 9115 hours (379.8 days) Removal In Wastewater Treatment: Total removal: 10.62 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.1 13.9 1000 Water 24.1 360 1000 Soil 74 720 1000 Sediment 0.84 3.24e+003 0 Persistence Time: 481 hr
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