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[(Z)-{3-[2-(4-Chlorophenyl)-2-oxoethyl]-1,3-benzothiazol-2(3H)-ylidene}amino]-N,N-dimethylmethaniminium
Clc1ccc(cc1)C(=O)CN2c3ccccc3S\C2=N/C=[N+](\C)C
InChI=1S/C18H17ClN3OS/c1-21(2)12-20-18-22(15-5-3-4-6-17(15)24-18)11-16(23)13-7-9-14(19)10-8-13/h3-10,12H,11H2,1-2H3/q+1
WNPANJDCYKRKGQ-UHFFFAOYSA-N
CSID:9070716, http://www.chemspider.com/Chemical-Structure.9070716.html (accessed 04:58, Aug 2, 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) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.90 (Adapted Stein & Brown method) Melting Pt (deg C): 264.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.1E-014 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 1.087e+004 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.10E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.953E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -16.480 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4011 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1770 (months ) Biowin4 (Primary Survey Model) : 3.1424 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1755 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4582 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): 5.11E-009 Pa (3.83E-011 mm Hg) Log Koa (Koawin est ): 16.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 587 Octanol/air (Koa) model: 3.31E+003 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 = 102.2424 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.255 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 : 3.071E+004 Log Koc: 4.487 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 = 0.500 (BCF = 3.162) log Kow used: -0.35 (estimated) Volatilization from Water: Henry LC: 8.1E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.369E+015 hours (5.705E+013 days) Half-Life from Model Lake : 1.494E+016 hours (6.224E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.99e-007 2.51 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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