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4-Chloro-N,N,N',N'-tetraethyl-6-nitro-1,3-benzenediamine
CCN(CC)c1cc(c(cc1[N+](=O)[O-])Cl)N(CC)CC
InChI=1S/C14H22ClN3O2/c1-5-16(6-2)12-10-13(17(7-3)8-4)14(18(19)20)9-11(12)15/h9-10H,5-8H2,1-4H3
UUIRKGSCYOKGFD-UHFFFAOYSA-N
CSID:4237348, http://www.chemspider.com/Chemical-Structure.4237348.html (accessed 01:15, May 8, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.25 (Adapted Stein & Brown method) Melting Pt (deg C): 140.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-006 (Modified Grain method) Subcooled liquid VP: 3.12E-005 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): 0.3305 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.554E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -4.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2932 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6509 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5655 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3151 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3352 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): 0.00416 Pa (3.12E-005 mm Hg) Log Koa (Koawin est ): 10.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000721 Octanol/air (Koa) model: 0.00495 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0254 Mackay model : 0.0545 Octanol/air (Koa) model: 0.284 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.4139 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.04 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5829 Log Koc: 3.766 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 = 3.421 (BCF = 2639) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 2.71E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3743 hours (155.9 days) Half-Life from Model Lake : 4.097E+004 hours (1707 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.00767 1.09 1000 Water 3.26 4.32e+003 1000 Soil 63.4 8.64e+003 1000 Sediment 33.4 3.89e+004 0 Persistence Time: 6.63e+003 hr
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