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(1Z)-N-{4-[(2-Thioxo-2,3,4,5,6,7-hexahydro-1H-benzimidazol-1-yl)carbonyl]phenyl}ethanimidate
C/C(=N/c1ccc(cc1)C(=O)n2c3c([nH]c2=S)CCCC3)/[O-]
InChI=1S/C16H17N3O2S/c1-10(20)17-12-8-6-11(7-9-12)15(21)19-14-5-3-2-4-13(14)18-16(19)22/h6-9H,2-5H2,1H3,(H,17,20)(H,18,22)/p-1
ZDDKPIZUCGIVBF-UHFFFAOYSA-M
CSID:4400527, http://www.chemspider.com/Chemical-Structure.4400527.html (accessed 10:18, Jun 16, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.73 (Adapted Stein & Brown method) Melting Pt (deg C): 231.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-014 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 361.8 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.800E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -12.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0177 Biowin2 (Non-Linear Model) : 0.9804 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3938 (weeks-months) Biowin4 (Primary Survey Model) : 3.8036 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1393 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2410 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): 1.49E-009 Pa (1.12E-011 mm Hg) Log Koa (Koawin est ): 13.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+003 Octanol/air (Koa) model: 23.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.4995 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.678 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 89.66 Log Koc: 1.953 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 = 0.599 (BCF = 3.969) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.385E+010 hours (3.494E+009 days) Half-Life from Model Lake : 9.148E+011 hours (3.811E+010 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.0139 1.76 1000 Water 30 900 1000 Soil 69.9 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.17e+003 hr
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