- Charge
4-(Dibutylamino)benzenediazonium
CCCCN(CCCC)c1ccc(cc1)[N+]#N
InChI=1S/C14H22N3/c1-3-5-11-17(12-6-4-2)14-9-7-13(16-15)8-10-14/h7-10H,3-6,11-12H2,1-2H3/q+1
OOYKNEWRTNGARE-UHFFFAOYSA-N
CSID:2339820, http://www.chemspider.com/Chemical-Structure.2339820.html (accessed 12:15, Jun 2, 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) = 5.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.07 (Adapted Stein & Brown method) Melting Pt (deg C): 210.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-010 (Modified Grain method) Subcooled liquid VP: 3.45E-008 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): 0.6174 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.057 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diazoniums Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.817E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.48 (KowWin est) Log Kaw used: -2.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4148 Biowin2 (Non-Linear Model) : 0.3245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8926 (weeks ) Biowin4 (Primary Survey Model) : 3.6543 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0993 Biowin6 (MITI Non-Linear Model): 0.0523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9747 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): 4.6E-006 Pa (3.45E-008 mm Hg) Log Koa (Koawin est ): 8.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.652 Octanol/air (Koa) model: 3.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.959 Mackay model : 0.981 Octanol/air (Koa) model: 0.00298 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.8264 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5393 Log Koc: 3.732 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 = 3.520 (BCF = 3309) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 4.86E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 19.92 hours Half-Life from Model Lake : 345.1 hours (14.38 days) Removal In Wastewater Treatment: Total removal: 88.07 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.16 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0791 1.13 1000 Water 12 360 1000 Soil 51.4 720 1000 Sediment 36.5 3.24e+003 0 Persistence Time: 703 hr
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