Try beta.chemspider
5-Amino-7-thia-1,9-diazatetracyclo[9.2.2.0~2,10~.0~4,8~]pentadeca-2(10),3,5,8-tetraene-6-carboxamide
c1c2c(c(sc2nc3c1N4CCC3CC4)C(=O)N)N
InChI=1S/C13H14N4OS/c14-9-7-5-8-10(6-1-3-17(8)4-2-6)16-13(7)19-11(9)12(15)18/h5-6H,1-4,14H2,(H2,15,18)
WJGSOFAMMHJFSK-UHFFFAOYSA-N
CSID:4457903, http://www.chemspider.com/Chemical-Structure.4457903.html (accessed 05:59, 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.69 (Adapted Stein & Brown method) Melting Pt (deg C): 198.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-009 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 1118 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.620E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -16.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7757 Biowin2 (Non-Linear Model) : 0.6663 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3083 (weeks-months) Biowin4 (Primary Survey Model) : 3.4126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0686 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1435 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): 2.12E-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 16.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 4.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.3617 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.902 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec Half-Life = 0.588 Days (at 7E11 mol/cm3) Half-Life = 14.123 Hrs Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9172 Log Koc: 3.962 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: -0.14 (estimated) Volatilization from Water: Henry LC: 9.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+015 hours (4.222E+013 days) Half-Life from Model Lake : 1.105E+016 hours (4.606E+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 1.11e-010 1.6 1000 Water 46 900 1000 Soil 53.9 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 979 hr
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