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3,9-Dimethoxy-2,4-dimethyl-5H-pyrido[1',2':4,5][1,2,4]thiadiazino[2,3-a]benzimidazol-13-ium
Cc1c[n+]-2c(c(c1OC)C)CSn3c2nc4c3cc(cc4)OC
InChI=1S/C17H18N3O2S/c1-10-8-19-15(11(2)16(10)22-4)9-23-20-14-7-12(21-3)5-6-13(14)18-17(19)20/h5-8H,9H2,1-4H3/q+1
NNKKOITVFGCNKQ-UHFFFAOYSA-N
CSID:4470950, http://www.chemspider.com/Chemical-Structure.4470950.html (accessed 05:16, May 5, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.19 (Adapted Stein & Brown method) Melting Pt (deg C): 216.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-010 (Modified Grain method) Subcooled liquid VP: 1.7E-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): 1.738 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.854E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -13.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9644 Biowin2 (Non-Linear Model) : 0.9819 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2075 (months ) Biowin4 (Primary Survey Model) : 3.3911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1865 Biowin6 (MITI Non-Linear Model): 0.0356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0996 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): 2.27E-006 Pa (1.7E-008 mm Hg) Log Koa (Koawin est ): 16.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.7456 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.946 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.962E+004 Log Koc: 4.293 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 = 1.619 (BCF = 41.56) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 4.88E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.174E+012 hours (9.059E+010 days) Half-Life from Model Lake : 2.372E+013 hours (9.883E+011 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 1.87e-007 1.89 1000 Water 10.7 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.273 1.3e+004 0 Persistence Time: 2.69e+003 hr
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