Try beta.chemspider
9,10-Dihydro-8H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidine-3(2H)-thione
c1nc2c(c3c(s2)CCC3)c4n1c(=S)[nH]n4
InChI=1S/C10H8N4S2/c15-10-13-12-8-7-5-2-1-3-6(5)16-9(7)11-4-14(8)10/h4H,1-3H2,(H,13,15)
MNDKHWKIJCAASA-UHFFFAOYSA-N
CSID:1721551, http://www.chemspider.com/Chemical-Structure.1721551.html (accessed 17:30, Jul 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.17 (Adapted Stein & Brown method) Melting Pt (deg C): 198.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-009 (Modified Grain method) Subcooled liquid VP: 1.64E-007 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): 78.43 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59.422 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.021E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -7.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.097 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9488 Biowin2 (Non-Linear Model) : 0.9654 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4465 (weeks-months) Biowin4 (Primary Survey Model) : 3.5578 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0208 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0559 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): 2.19E-005 Pa (1.64E-007 mm Hg) Log Koa (Koawin est ): 10.097 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.137 Octanol/air (Koa) model: 0.00307 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.832 Mackay model : 0.916 Octanol/air (Koa) model: 0.197 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.2046 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2788 Log Koc: 3.445 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 = 1.544 (BCF = 34.99) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.59E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.803E+005 hours (2.418E+004 days) Half-Life from Model Lake : 6.33E+006 hours (2.638E+005 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 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 0.048 2.31 1000 Water 16.3 900 1000 Soil 83.4 1.8e+003 1000 Sediment 0.304 8.1e+003 0 Persistence Time: 1.32e+003 hr
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