Try beta.chemspider
- Double-bond stereo
4-[(E)-{[5-(4-Methoxy-2-nitrophenyl)-2-furyl]methylene}amino]-4-azatetracyclo[5.3.2.0~2,6~.0~8,10~]dodec-11-ene-3,5-dione
[O-][N+](=O)c6cc(OC)ccc6c5oc(\C=N\N1C(=O)C4C(C1=O)C2\C=C/C4C3CC23)cc5
InChI=1S/C23H19N3O6/c1-31-11-2-4-15(18(8-11)26(29)30)19-7-3-12(32-19)10-24-25-22(27)20-13-5-6-14(17-9-16(13)17)21(20)23(25)28/h2-8,10,13-14,16-17,20-21H,9H2,1H3/b24-10+
IRIIAMSTIUZHDH-YSURURNPSA-N
CSID:7832514, http://www.chemspider.com/Chemical-Structure.7832514.html (accessed 10:06, Apr 26, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.86 (Adapted Stein & Brown method) Melting Pt (deg C): 281.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-015 (Modified Grain method) Subcooled liquid VP: 4.08E-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): 0.5038 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018984 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.690E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -11.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.389 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3681 Biowin2 (Non-Linear Model) : 0.0321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0137 (months ) Biowin4 (Primary Survey Model) : 3.1912 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4311 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2460 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): 5.44E-010 Pa (4.08E-012 mm Hg) Log Koa (Koawin est ): 15.389 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.51E+003 Octanol/air (Koa) model: 601 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 = 142.0267 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 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 Reaction With Nitrate Radicals May Be Important! 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 : 8.989E+005 Log Koc: 5.954 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 = 2.172 (BCF = 148.6) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 5.36E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.274E+010 hours (9.475E+008 days) Half-Life from Model Lake : 2.481E+011 hours (1.034E+010 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0181 0.781 1000 Water 13 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 1.99 1.3e+004 0 Persistence Time: 1.78e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight