Try beta.chemspider
- Double-bond stereo
2-[(E)-{4-[Bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl]benzoic acid
Cc1cc(ccc1/N=N/c2ccccc2C(=O)O)N(CCCl)CCCl
InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)/b22-21+
JRQFCUCILBFUNR-QURGRASLSA-N
CSID:19018, http://www.chemspider.com/Chemical-Structure.19018.html (accessed 22:49, May 18, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.54 (Adapted Stein & Brown method) Melting Pt (deg C): 219.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.86E-011 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 0.01469 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28681 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.358E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1282 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4703 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6963 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1259 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9383 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): 1.56E-006 Pa (1.17E-008 mm Hg) Log Koa (Koawin est ): 16.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92 Octanol/air (Koa) model: 3.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.6082 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.804 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1709 Log Koc: 3.233 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 = 0.750 (BCF = 5.623) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.002E+009 hours (4.173E+007 days) Half-Life from Model Lake : 1.093E+010 hours (4.552E+008 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.000134 1.61 1000 Water 1.37 4.32e+003 1000 Soil 62.7 8.64e+003 1000 Sediment 36 3.89e+004 0 Persistence Time: 1.24e+004 hr
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