- Double-bond stereo
4-[(E)-{3-Methoxy-4-[(4-nitrobenzyl)oxy]benzylidene}amino]-4-azatricyclo[5.2.2.0~2,6~]undec-8-ene-3,5-dione
[O-][N+](=O)c1ccc(cc1)COc2ccc(cc2OC)/C=N/N4C(=O)C5C3/C=C\C(CC3)C5C4=O
InChI=1S/C25H23N3O6/c1-33-21-12-16(4-11-20(21)34-14-15-2-9-19(10-3-15)28(31)32)13-26-27-24(29)22-17-5-6-18(8-7-17)23(22)25(27)30/h2-6,9-13,17-18,22-23H,7-8,14H2,1H3/b26-13+
SUHLTSQBLMHNBG-LGJNPRDNSA-N
CSID:7841672, http://www.chemspider.com/Chemical-Structure.7841672.html (accessed 14:06, Apr 19, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.50 (Adapted Stein & Brown method) Melting Pt (deg C): 291.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-015 (Modified Grain method) Subcooled liquid VP: 1.09E-012 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): 0.4028 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0045112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.779E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -12.632 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4866 Biowin2 (Non-Linear Model) : 0.1742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8935 (months ) Biowin4 (Primary Survey Model) : 3.2278 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3638 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0269 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): 1.45E-010 Pa (1.09E-012 mm Hg) Log Koa (Koawin est ): 16.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E+004 Octanol/air (Koa) model: 4.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.9755 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.813E+005 Log Koc: 5.833 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 = 2.100 (BCF = 125.9) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 5.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.203E+011 hours (9.178E+009 days) Half-Life from Model Lake : 2.403E+012 hours (1.001E+011 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0146 0.751 1000 Water 12.4 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 1.52 1.3e+004 0 Persistence Time: 1.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight