N'-(4-Biphenylylcarbonyl)-1-ethyl-2-methyl-1H-benzimidazole-5-carbohydrazide
CCn1c(nc2c1ccc(c2)C(=O)NNC(=O)c3ccc(cc3)c4ccccc4)C
InChI=1S/C24H22N4O2/c1-3-28-16(2)25-21-15-20(13-14-22(21)28)24(30)27-26-23(29)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3,(H,26,29)(H,27,30)
JJQSLZUZUQRZMN-UHFFFAOYSA-N
CSID:3976555, http://www.chemspider.com/Chemical-Structure.3976555.html (accessed 04:55, Apr 19, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.13 (Adapted Stein & Brown method) Melting Pt (deg C): 318.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-017 (Modified Grain method) Subcooled liquid VP: 3.12E-014 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): 0.2449 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9369 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.297E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -13.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.011 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7406 Biowin2 (Non-Linear Model) : 0.4321 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2658 (weeks-months) Biowin4 (Primary Survey Model) : 3.2092 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6564 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5162 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): 4.16E-012 Pa (3.12E-014 mm Hg) Log Koa (Koawin est ): 18.011 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E+005 Octanol/air (Koa) model: 2.52E+005 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 = 58.6327 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.189 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 : 1.004E+005 Log Koc: 5.002 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 = 3.003 (BCF = 1006) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.54E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.589E+011 hours (3.162E+010 days) Half-Life from Model Lake : 8.279E+012 hours (3.45E+011 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.101 4.38 1000 Water 11.9 900 1000 Soil 70.2 1.8e+003 1000 Sediment 17.9 8.1e+003 0 Persistence Time: 1.49e+003 hr
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