Try beta.chemspider
- Charge
- Double-bond stereo
(4Z,6Z)-4,6-Diimino-1-cyclohexene-1,2,3-triide
[H]/N=C/1\C/C(=N/[H])/[C-]=[C-][CH-]1
InChI=1S/C6H5N2/c7-5-2-1-3-6(8)4-5/h2,7-8H,4H2/q-3/b7-5-,8-6+
YNSGOGCVGIIGIS-CGXWXWIYSA-N
CSID:4323686, http://www.chemspider.com/Chemical-Structure.4323686.html (accessed 16:51, Apr 25, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.25 (Adapted Stein & Brown method) Melting Pt (deg C): 43.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0608 (Modified Grain method) Subcooled liquid VP: 0.0891 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): 1e+006 log Kow used: -5.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.651E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -2.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6961 Biowin2 (Non-Linear Model) : 0.8135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9602 (weeks ) Biowin4 (Primary Survey Model) : 3.6917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4422 Biowin6 (MITI Non-Linear Model): 0.4834 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4490 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): 11.9 Pa (0.0891 mm Hg) Log Koa (Koawin est ): 3.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E-007 Octanol/air (Koa) model: 1.87E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.12E-006 Mackay model : 2.02E-005 Octanol/air (Koa) model: 1.5E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9619 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.177 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1.47E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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: -5.08 (estimated) Volatilization from Water: Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.805 hours Half-Life from Model Lake : 161.4 hours (6.726 days) Removal In Wastewater Treatment: Total removal: 7.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 5.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 3.69 1000 Water 40.3 360 1000 Soil 58.6 720 1000 Sediment 0.0968 3.24e+003 0 Persistence Time: 267 hr
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