Try beta.chemspider
- Double-bond stereo
(2Z)-3-(1H-Benzimidazol-2-yl)-N-(4-methoxyphenyl)-2H-chromen-2-imine
COc1ccc(cc1)/N=c\2/c(cc3ccccc3o2)c4[nH]c5ccccc5n4
InChI=1S/C23H17N3O2/c1-27-17-12-10-16(11-13-17)24-23-18(14-15-6-2-5-9-21(15)28-23)22-25-19-7-3-4-8-20(19)26-22/h2-14H,1H3,(H,25,26)/b24-23-
ZDRHDCTYISHUDB-VHXPQNKSSA-N
CSID:1134384, http://www.chemspider.com/Chemical-Structure.1134384.html (accessed 15:18, Apr 24, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.85 (Adapted Stein & Brown method) Melting Pt (deg C): 257.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-013 (Modified Grain method) Subcooled liquid VP: 8.91E-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): 0.1762 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.996E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -10.984 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7045 Biowin2 (Non-Linear Model) : 0.5099 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3291 (weeks-months) Biowin4 (Primary Survey Model) : 3.3948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0805 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2842 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): 1.19E-008 Pa (8.91E-011 mm Hg) Log Koa (Koawin est ): 16.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 253 Octanol/air (Koa) model: 3.75E+003 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 = 165.3819 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.776 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 5.109E+005 Log Koc: 5.708 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 = 3.304 (BCF = 2012) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 2.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.418E+009 hours (1.841E+008 days) Half-Life from Model Lake : 4.82E+010 hours (2.008E+009 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0107 0.641 1000 Water 8.67 900 1000 Soil 61 1.8e+003 1000 Sediment 30.4 8.1e+003 0 Persistence Time: 1.86e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight