- Charge
1,3-Dibenzyl-2-oxodecahydrothieno[1',2':1,2]thieno[3,4-d]imidazol-5-ium
c1ccc(cc1)CN2C3C[S+]4CCCC4C3N(C2=O)Cc5ccccc5
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/q+1
CHQOEHPMXSHGCL-UHFFFAOYSA-N
CSID:22044, http://www.chemspider.com/Chemical-Structure.22044.html (accessed 12:22, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.06 (Adapted Stein & Brown method) Melting Pt (deg C): 210.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-010 (Modified Grain method) Subcooled liquid VP: 3.66E-008 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): 0.7281 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.052288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.610E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -12.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8292 Biowin2 (Non-Linear Model) : 0.8025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4332 (weeks-months) Biowin4 (Primary Survey Model) : 3.3287 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2912 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0582 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): 4.88E-006 Pa (3.66E-008 mm Hg) Log Koa (Koawin est ): 16.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.615 Octanol/air (Koa) model: 1.44E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6882 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.810 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.036E+006 Log Koc: 6.015 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 = 2.753 (BCF = 566.1) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 1.26E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.896E+010 hours (3.707E+009 days) Half-Life from Model Lake : 9.705E+011 hours (4.044E+010 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 3e-006 7.62 1000 Water 10.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 7.21 8.1e+003 0 Persistence Time: 1.98e+003 hr
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