- Double-bond stereo
4-[(E)-{[(5E)-5-(1-Methyl-5-nitro-1,3-dihydro-2H-imidazol-2-ylidene)-4,5-dihydro-1,3,4-thiadiazol-2-yl]hydrazono}methyl]-1,2-benzoquinone
[O-][N+](=O)\C3=C\N\C(=C1/S/C(=N\N1)N/N=C/C=2\C=C/C(=O)C(=O)C=2)N3C
InChI=1S/C13H11N7O4S/c1-19-10(20(23)24)6-14-11(19)12-16-18-13(25-12)17-15-5-7-2-3-8(21)9(22)4-7/h2-6,14,16H,1H3,(H,17,18)/b12-11+,15-5+
UOTFTRAXEWILRV-AJKOCGKOSA-N
CSID:9947509, http://www.chemspider.com/Chemical-Structure.9947509.html (accessed 19:05, Mar 28, 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) = -1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.20 (Adapted Stein & Brown method) Melting Pt (deg C): 258.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-013 (Modified Grain method) Subcooled liquid VP: 8.73E-011 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): 7.067e+004 log Kow used: -1.77 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.675E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.77 (KowWin est) Log Kaw used: -18.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5241 Biowin2 (Non-Linear Model) : 0.0379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1703 (months ) Biowin4 (Primary Survey Model) : 3.0817 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4399 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6010 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): 1.16E-008 Pa (8.73E-011 mm Hg) Log Koa (Koawin est ): 16.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 258 Octanol/air (Koa) model: 1.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.3266 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.457500 E-17 cm3/molecule-sec Half-Life = 0.210 Days (at 7E11 mol/cm3) Half-Life = 5.040 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1196 Log Koc: 3.078 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: -1.77 (estimated) Volatilization from Water: Henry LC: 7.49E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.486E+017 hours (6.191E+015 days) Half-Life from Model Lake : 1.621E+018 hours (6.754E+016 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 1.57e-009 0.861 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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