You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
- 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
Date of deprecation: 09:53, Dec 13, 2019 Reason for deprecation: Deprecate record: Mismatch between standard and non-standard InChIs
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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
Click to predict properties on the Chemicalize site
Advertisement
Spotlight