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- Double-bond stereo
1-[(E)-(1-Benzyl-1H-benzimidazol-2-yl)diazenyl]-N-phenyl-2-naphthalenamine
c1ccc(cc1)Cn2c3ccccc3nc2/N=N/c4c5ccccc5ccc4Nc6ccccc6
InChI=1S/C30H23N5/c1-3-11-22(12-4-1)21-35-28-18-10-9-17-26(28)32-30(35)34-33-29-25-16-8-7-13-23(25)19-20-27(29)31-24-14-5-2-6-15-24/h1-20,31H,21H2/b34-33+
DAEPSCKFIWDJAQ-JEIPZWNWSA-N
CSID:2129102, http://www.chemspider.com/Chemical-Structure.2129102.html (accessed 16:47, May 21, 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) = 8.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.91 (Adapted Stein & Brown method) Melting Pt (deg C): 297.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.01E-016 (Modified Grain method) Subcooled liquid VP: 5.4E-013 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): 2.318e-006 log Kow used: 8.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8996e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.290E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.48 (KowWin est) Log Kaw used: -11.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3122 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8056 (months ) Biowin4 (Primary Survey Model) : 3.0420 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7321 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9213 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): 7.2E-011 Pa (5.4E-013 mm Hg) Log Koa (Koawin est ): 20.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E+004 Octanol/air (Koa) model: 5.53E+007 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 = 222.8151 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 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 : 1.197E+007 Log Koc: 7.078 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: 8.48 (estimated) Volatilization from Water: Henry LC: 3.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.801E+010 hours (1.584E+009 days) Half-Life from Model Lake : 4.147E+011 hours (1.728E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0105 1.15 1000 Water 1.38 1.44e+003 1000 Soil 30.9 2.88e+003 1000 Sediment 67.7 1.3e+004 0 Persistence Time: 4.79e+003 hr
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