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- Double-bond stereo
N-{5-[Bis(2-methoxyethyl)amino]-2-[(E)-(2-cyano-4-nitrophenyl)diazenyl]phenyl}acetamide
CC(=O)Nc1cc(ccc1/N=N/c2ccc(cc2C#N)[N+](=O)[O-])N(CCOC)CCOC
InChI=1S/C21H24N6O5/c1-15(28)23-21-13-17(26(8-10-31-2)9-11-32-3)4-7-20(21)25-24-19-6-5-18(27(29)30)12-16(19)14-22/h4-7,12-13H,8-11H2,1-3H3,(H,23,28)/b25-24+
DMMDCPMHDXAIRV-OCOZRVBESA-N
CSID:94100, http://www.chemspider.com/Chemical-Structure.94100.html (accessed 05:56, Jun 6, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.57 (Adapted Stein & Brown method) Melting Pt (deg C): 272.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.66E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 0.65 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.372E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -18.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3918 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3471 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8838 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4671 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2426 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 22.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 3.77E+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 = 276.5802 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.844 Min 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 : 114.4 Log Koc: 2.058 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: 3.19 (estimated) Volatilization from Water: Henry LC: 2.47E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.975E+017 hours (2.073E+016 days) Half-Life from Model Lake : 5.427E+018 hours (2.261E+017 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 5.85e-010 0.928 1000 Water 5.82 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 0.269 3.89e+004 0 Persistence Time: 7e+003 hr
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