Try beta.chemspider
2-[(6-Amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[2-(methylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
CSc1nc2ccc(cc2s1)NC(=O)CSc3nc4ccc(cc4s3)N
InChI=1S/C17H14N4OS4/c1-23-16-20-12-5-3-10(7-14(12)25-16)19-15(22)8-24-17-21-11-4-2-9(18)6-13(11)26-17/h2-7H,8,18H2,1H3,(H,19,22)
RXANCHDEKGFEBQ-UHFFFAOYSA-N
CSID:2373310, http://www.chemspider.com/Chemical-Structure.2373310.html (accessed 10:56, Jun 1, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 674.89 (Adapted Stein & Brown method) Melting Pt (deg C): 294.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.86E-016 (Modified Grain method) Subcooled liquid VP: 7.82E-013 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): 0.1023 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.53E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.232E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -22.574 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.384 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5247 Biowin2 (Non-Linear Model) : 0.1043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0850 (months ) Biowin4 (Primary Survey Model) : 3.3409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4650 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6358 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): 1.04E-010 Pa (7.82E-013 mm Hg) Log Koa (Koawin est ): 26.384 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+004 Octanol/air (Koa) model: 5.94E+013 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 = 164.4173 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 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 : 3.256E+006 Log Koc: 6.513 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 = 2.231 (BCF = 170.2) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 6.53E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.834E+021 hours (7.643E+019 days) Half-Life from Model Lake : 2.001E+022 hours (8.338E+020 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 7.67e-012 1.56 1000 Water 8.73 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.64 1.3e+004 0 Persistence Time: 2.89e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight