Try beta.chemspider
N-Allyl-2-[(5-{[2-(2-thienyl)ethyl]amino}-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
C=CCNC(=O)CSc1nnc(s1)NCCc2cccs2
InChI=1S/C13H16N4OS3/c1-2-6-14-11(18)9-20-13-17-16-12(21-13)15-7-5-10-4-3-8-19-10/h2-4,8H,1,5-7,9H2,(H,14,18)(H,15,16)
JBPDGPOPUKZTLU-UHFFFAOYSA-N
CSID:10827983, http://www.chemspider.com/Chemical-Structure.10827983.html (accessed 15:47, Jul 6, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.86 (Adapted Stein & Brown method) Melting Pt (deg C): 236.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.26E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 100.1 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2574.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.249E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -16.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6165 Biowin2 (Non-Linear Model) : 0.3859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1827 (months ) Biowin4 (Primary Survey Model) : 3.3850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1961 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5603 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 18.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 9.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.3068 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1929 Log Koc: 3.285 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 = 0.967 (BCF = 9.269) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 8.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.202E+015 hours (5.007E+013 days) Half-Life from Model Lake : 1.311E+016 hours (5.462E+014 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 6.02e-009 2.9 1000 Water 19.9 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 0.097 1.3e+004 0 Persistence Time: 2.05e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight