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- Double-bond stereo
N-{3-[(1E)-3,3-Dimethyl-1-triazen-1-yl]phenyl}acetamide
CC(=O)Nc1cccc(c1)/N=N/N(C)C
InChI=1S/C10H14N4O/c1-8(15)11-9-5-4-6-10(7-9)12-13-14(2)3/h4-7H,1-3H3,(H,11,15)/b13-12+
QJUXSRZGPUXZAB-OUKQBFOZSA-N
CSID:287199, http://www.chemspider.com/Chemical-Structure.287199.html (accessed 04:38, 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) = 1.51 Log Kow (Exper. database match) = 1.61 Exper. Ref: Hansch,C & Leo,A (1985) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.43 (Adapted Stein & Brown method) Melting Pt (deg C): 130.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-006 (Modified Grain method) Subcooled liquid VP: 4.3E-005 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): 1714 log Kow used: 1.61 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.969E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (exp database) Log Kaw used: -10.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8595 Biowin2 (Non-Linear Model) : 0.9411 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6892 (weeks-months) Biowin4 (Primary Survey Model) : 3.7556 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2593 Biowin6 (MITI Non-Linear Model): 0.1188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3522 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): 0.00573 Pa (4.3E-005 mm Hg) Log Koa (Koawin est ): 12.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000523 Octanol/air (Koa) model: 0.398 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0185 Mackay model : 0.0402 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.3551 E-12 cm3/molecule-sec Half-Life = 2.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.472 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 33.21 Log Koc: 1.521 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: 1.61 (expkow database) Volatilization from Water: Henry LC: 6.15E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.367E+009 hours (5.697E+007 days) Half-Life from Model Lake : 1.492E+010 hours (6.215E+008 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 6.95e-006 58.9 1000 Water 30.7 900 1000 Soil 69.2 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.23e+003 hr
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