Try beta.chemspider
3-(2-Furyl)-6-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
c1cc(oc1)c2nnc3n2nc(s3)c4csc5c4CCCC5
InChI=1S/C15H12N4OS2/c1-2-6-12-9(4-1)10(8-21-12)14-18-19-13(11-5-3-7-20-11)16-17-15(19)22-14/h3,5,7-8H,1-2,4,6H2
OMVLFRHFRDOWND-UHFFFAOYSA-N
CSID:847128, http://www.chemspider.com/Chemical-Structure.847128.html (accessed 06:20, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 524.29 (Adapted Stein & Brown method) Melting Pt (deg C): 223.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.91E-011 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 0.9413 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.15E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.254E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -9.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.220 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7005 Biowin2 (Non-Linear Model) : 0.3774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3237 (weeks-months) Biowin4 (Primary Survey Model) : 3.2369 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3039 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0292 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): 8.84E-007 Pa (6.63E-009 mm Hg) Log Koa (Koawin est ): 14.220 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.39 Octanol/air (Koa) model: 40.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.7434 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.180 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.842E+005 Log Koc: 5.454 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 = 2.860 (BCF = 723.7) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 6.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.725E+008 hours (7.188E+006 days) Half-Life from Model Lake : 1.882E+009 hours (7.842E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00741 2.36 1000 Water 10.1 900 1000 Soil 80 1.8e+003 1000 Sediment 9.92 8.1e+003 0 Persistence Time: 1.93e+003 hr
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