Try beta.chemspider
- Double-bond stereo
(6E)-3-(Diethylamino)-6-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazono]-2,4-cyclohexadien-1-one
O=C/2/C(=N/Nc1nc(c(s1)C)C)/C=C\C(\N(CC)CC)=C\2
InChI=1S/C15H20N4OS/c1-5-19(6-2)12-7-8-13(14(20)9-12)17-18-15-16-10(3)11(4)21-15/h7-9H,5-6H2,1-4H3,(H,16,18)/b17-13+
VGEOSQLJDIEVFX-GHRIWEEISA-N
CSID:7851243, http://www.chemspider.com/Chemical-Structure.7851243.html (accessed 05:06, Apr 27, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.94 (Adapted Stein & Brown method) Melting Pt (deg C): 178.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-008 (Modified Grain method) Subcooled liquid VP: 1.72E-006 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): 63.03 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 700.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.75E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.745E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -11.814 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.464 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5135 Biowin2 (Non-Linear Model) : 0.0554 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0995 (months ) Biowin4 (Primary Survey Model) : 2.9613 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0406 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7019 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): 0.000229 Pa (1.72E-006 mm Hg) Log Koa (Koawin est ): 14.464 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0131 Octanol/air (Koa) model: 71.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.321 Mackay model : 0.511 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 187.9790 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.683 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3693 Log Koc: 3.567 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 = 1.341 (BCF = 21.93) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 3.75E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.724E+010 hours (1.135E+009 days) Half-Life from Model Lake : 2.972E+011 hours (1.238E+010 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 3.35e-007 1.31 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight