N~6~,N~6~,3,4-Tetramethyl-3H-imidazo[4',5':3,4]cyclohepta[1,2-d]imidazole-2,6-diamine
Cc1cc(c-2ncnc2c3c1n(c(n3)N)C)N(C)C
InChI=1S/C13H16N6/c1-7-5-8(18(2)3)9-10(16-6-15-9)11-12(7)19(4)13(14)17-11/h5-6H,1-4H3,(H2,14,17)
WOYJUCXCGYYVSH-UHFFFAOYSA-N
CSID:35260, http://www.chemspider.com/Chemical-Structure.35260.html (accessed 12:27, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.22 (Adapted Stein & Brown method) Melting Pt (deg C): 187.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-008 (Modified Grain method) Subcooled liquid VP: 6.1E-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): 136.1 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.023E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -11.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1865 Biowin2 (Non-Linear Model) : 0.0085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2430 (months ) Biowin4 (Primary Survey Model) : 3.0816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2726 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8689 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): 8.13E-005 Pa (6.1E-007 mm Hg) Log Koa (Koawin est ): 14.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0369 Octanol/air (Koa) model: 44.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.571 Mackay model : 0.747 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.6432 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.120 Min Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1976 Log Koc: 3.296 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 = 1.288 (BCF = 19.42) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 5.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.82E+010 hours (7.584E+008 days) Half-Life from Model Lake : 1.986E+011 hours (8.273E+009 days) Removal In Wastewater Treatment: Total removal: 3.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.24 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 8.16e-007 0.322 1000 Water 13.8 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 0.138 1.3e+004 0 Persistence Time: 2.43e+003 hr
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