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- Double-bond stereo
2-[(E)-(4,5-Dimethoxy-2-nitrobenzylidene)amino]-4,5-dimethyl-3-thiophenecarboxamide
[O-][N+](=O)c2c(/C=N/c1sc(c(c1C(=O)N)C)C)cc(OC)c(OC)c2
InChI=1S/C16H17N3O5S/c1-8-9(2)25-16(14(8)15(17)20)18-7-10-5-12(23-3)13(24-4)6-11(10)19(21)22/h5-7H,1-4H3,(H2,17,20)/b18-7+
LPDRYWYWQKZDCA-CNHKJKLMSA-N
CSID:7867670, http://www.chemspider.com/Chemical-Structure.7867670.html (accessed 09:58, May 11, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.40 (Adapted Stein & Brown method) Melting Pt (deg C): 232.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-011 (Modified Grain method) Subcooled liquid VP: 2.28E-009 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): 21.69 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.024 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.954E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -13.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.140 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8528 Biowin2 (Non-Linear Model) : 0.9754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9064 (months ) Biowin4 (Primary Survey Model) : 3.4377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0510 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6503 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): 3.04E-007 Pa (2.28E-009 mm Hg) Log Koa (Koawin est ): 16.140 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87 Octanol/air (Koa) model: 3.39E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8880 E-12 cm3/molecule-sec Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.443 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5979 Log Koc: 3.777 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 = 1.089 (BCF = 12.29) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 3.7E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.016E+012 hours (1.257E+011 days) Half-Life from Model Lake : 3.291E+013 hours (1.371E+012 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 1.37e-006 8.89 1000 Water 17.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 2.21e+003 hr
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