Try beta.chemspider
(1,2-Dihydropyrimido[5,4-e][1,2,4]triazin-5-ylsulfanyl)acetonitrile
c1nc2c(c(n1)SCC#N)N=CNN2
InChI=1S/C7H6N6S/c8-1-2-14-7-5-6(10-3-11-7)13-12-4-9-5/h3-4H,2H2,(H,9,12)(H,10,11,13)
GDMIZKHPBKTLDG-UHFFFAOYSA-N
CSID:240139, http://www.chemspider.com/Chemical-Structure.240139.html (accessed 18:48, 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) = -1.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.62 (Adapted Stein & Brown method) Melting Pt (deg C): 197.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-009 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 7.88e+005 log Kow used: -1.82 (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: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.401E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.82 (KowWin est) Log Kaw used: -13.865 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9564 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6611 (weeks-months) Biowin4 (Primary Survey Model) : 3.4850 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1326 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8061 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): 2.39E-005 Pa (1.79E-007 mm Hg) Log Koa (Koawin est ): 12.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 0.272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.956 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5719 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.5 Log Koc: 1.712 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: -1.82 (estimated) Volatilization from Water: Henry LC: 3.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.517E+012 hours (1.049E+011 days) Half-Life from Model Lake : 2.746E+013 hours (1.144E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.51e-008 3.11 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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