- Double-bond stereo
5-[(E)-(4-Bromobenzylidene)amino]-1,3-dihydro-2H-benzimidazol-2-one
c1cc(ccc1/C=N/c2ccc3c(c2)[nH]c(=O)[nH]3)Br
InChI=1S/C14H10BrN3O/c15-10-3-1-9(2-4-10)8-16-11-5-6-12-13(7-11)18-14(19)17-12/h1-8H,(H2,17,18,19)/b16-8+
WCLGJXVCGWVHIS-LZYBPNLTSA-N
CSID:4311104, http://www.chemspider.com/Chemical-Structure.4311104.html (accessed 04:39, Mar 29, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.39 (Adapted Stein & Brown method) Melting Pt (deg C): 187.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-008 (Modified Grain method) Subcooled liquid VP: 6.39E-007 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): 16.36 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.56E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.280E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.510 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.770 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4867 Biowin2 (Non-Linear Model) : 0.0408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3645 (weeks-months) Biowin4 (Primary Survey Model) : 3.2381 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0200 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2669 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): 8.52E-005 Pa (6.39E-007 mm Hg) Log Koa (Koawin est ): 12.770 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0352 Octanol/air (Koa) model: 1.45 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.56 Mackay model : 0.738 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.3931 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.103 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.347E+004 Log Koc: 4.129 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 = 1.807 (BCF = 64.12) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.56E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+008 hours (5.738E+006 days) Half-Life from Model Lake : 1.502E+009 hours (6.259E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 0.000155 2.04 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.498 8.1e+003 0 Persistence Time: 1.81e+003 hr
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