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- Double-bond stereo
(2Z)-N-Acetyl-2-[(2,4-dichlorophenyl)imino]-2H-chromene-3-carboxamide
CC(=O)NC(=O)c\1cc2ccccc2o/c1=N\c3ccc(cc3Cl)Cl
InChI=1S/C18H12Cl2N2O3/c1-10(23)21-17(24)13-8-11-4-2-3-5-16(11)25-18(13)22-15-7-6-12(19)9-14(15)20/h2-9H,1H3,(H,21,23,24)/b22-18-
XHDMCIXCCLEQNT-PYCFMQQDSA-N
CSID:880735, http://www.chemspider.com/Chemical-Structure.880735.html (accessed 04:17, Apr 24, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.57 (Adapted Stein & Brown method) Melting Pt (deg C): 262.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 4.97E-011 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): 5.37 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.149E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -10.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2041 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9568 (months ) Biowin4 (Primary Survey Model) : 2.9757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3276 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7896 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): 6.63E-009 Pa (4.97E-011 mm Hg) Log Koa (Koawin est ): 14.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 453 Octanol/air (Koa) model: 40.6 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 = 57.2926 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.240 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 5.061E+004 Log Koc: 4.704 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 = 1.923 (BCF = 83.68) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 3.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.984E+009 hours (1.244E+008 days) Half-Life from Model Lake : 3.256E+010 hours (1.357E+009 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 0.0338 3.34 1000 Water 11.2 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.771 1.3e+004 0 Persistence Time: 2.21e+003 hr
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