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- Double-bond stereo
(1E)-3,3-Dimethyl-1-(2,4,6-trichlorophenyl)-1-triazene
CN(C)/N=N/c1c(cc(cc1Cl)Cl)Cl
InChI=1S/C8H8Cl3N3/c1-14(2)13-12-8-6(10)3-5(9)4-7(8)11/h3-4H,1-2H3/b13-12+
MMCIMUJXJHNNAU-OUKQBFOZSA-N
CSID:90019, http://www.chemspider.com/Chemical-Structure.90019.html (accessed 00:46, Apr 25, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.21 (Adapted Stein & Brown method) Melting Pt (deg C): 77.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000545 (Modified Grain method) Subcooled liquid VP: 0.00173 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): 4.539 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.990E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -5.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0801 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0213 (months ) Biowin4 (Primary Survey Model) : 2.9874 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0034 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7207 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): 0.231 Pa (0.00173 mm Hg) Log Koa (Koawin est ): 9.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E-005 Octanol/air (Koa) model: 0.000603 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00047 Mackay model : 0.00104 Octanol/air (Koa) model: 0.046 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.7986 E-12 cm3/molecule-sec Half-Life = 3.822 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 45.863 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 638.4 Log Koc: 2.805 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: 4.34 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4270 hours (177.9 days) Half-Life from Model Lake : 4.671E+004 hours (1946 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.488 91.7 1000 Water 10.1 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 6.88 1.3e+004 0 Persistence Time: 2.28e+003 hr
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