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- Double-bond stereo
3,7-Dimethyl-1-({4-[(E)-phenyldiazenyl]phenyl}amino)pyrido[1,2-a]benzimidazole-4-carbonitrile
Cc1ccc2c(c1)nc3n2c(cc(c3C#N)C)Nc4ccc(cc4)/N=N/c5ccccc5
InChI=1S/C26H20N6/c1-17-8-13-24-23(14-17)29-26-22(16-27)18(2)15-25(32(24)26)28-19-9-11-21(12-10-19)31-30-20-6-4-3-5-7-20/h3-15,28H,1-2H3/b31-30+
JIGLIVPWYNYHRV-NVQSTNCTSA-N
CSID:4349895, http://www.chemspider.com/Chemical-Structure.4349895.html (accessed 19:45, Jun 15, 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) = 8.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.10 (Adapted Stein & Brown method) Melting Pt (deg C): 281.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.81E-015 (Modified Grain method) Subcooled liquid VP: 4.02E-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): 3.843e-006 log Kow used: 8.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.285E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.19 (KowWin est) Log Kaw used: -15.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.439 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6181 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6334 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4691 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2077 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): 5.36E-010 Pa (4.02E-012 mm Hg) Log Koa (Koawin est ): 23.439 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.6E+003 Octanol/air (Koa) model: 6.75E+010 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 = 99.6133 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 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 : 2.729E+005 Log Koc: 5.436 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: 8.19 (estimated) Volatilization from Water: Henry LC: 1.38E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.658E+013 hours (3.608E+012 days) Half-Life from Model Lake : 9.446E+014 hours (3.936E+013 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 5.62e-006 2.58 1000 Water 0.59 4.32e+003 1000 Soil 52.6 8.64e+003 1000 Sediment 46.8 3.89e+004 0 Persistence Time: 1.5e+004 hr
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