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- Double-bond stereo
N-{2-[(E)-(2-Cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl}acetamide
CCN(CC)c1ccc(c(c1)NC(=O)C)/N=N/c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])C#N
InChI=1S/C19H19N7O5/c1-4-24(5-2)14-6-7-16(17(9-14)21-12(3)27)22-23-19-13(11-20)8-15(25(28)29)10-18(19)26(30)31/h6-10H,4-5H2,1-3H3,(H,21,27)/b23-22+
NHBNDXGKNAEBAI-GHVJWSGMSA-N
CSID:81601, http://www.chemspider.com/Chemical-Structure.81601.html (accessed 05:04, Jun 1, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.94 (Adapted Stein & Brown method) Melting Pt (deg C): 276.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-014 (Modified Grain method) Subcooled liquid VP: 8.42E-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): 0.05697 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.405E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -17.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0050 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2281 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7199 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8987 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): 1.12E-009 Pa (8.42E-012 mm Hg) Log Koa (Koawin est ): 22.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.67E+003 Octanol/air (Koa) model: 2.93E+009 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 = 217.8090 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3931 Log Koc: 3.594 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 = 1.000 (BCF = 10) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 7.1E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.701E+016 hours (7.087E+014 days) Half-Life from Model Lake : 1.855E+017 hours (7.731E+015 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 2.32e-008 1.18 1000 Water 3.53 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 5.92 3.89e+004 0 Persistence Time: 8.63e+003 hr
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