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- Double-bond stereo
2-[(E)-{4-[Bis(2-chloroethyl)amino]benzylidene}amino]-1-(4-nitrophenyl)-1,3-propanediol
c1cc(ccc1/C=N/C(CO)C(c2ccc(cc2)[N+](=O)[O-])O)N(CCCl)CCCl
InChI=1S/C20H23Cl2N3O4/c21-9-11-24(12-10-22)17-5-1-15(2-6-17)13-23-19(14-26)20(27)16-3-7-18(8-4-16)25(28)29/h1-8,13,19-20,26-27H,9-12,14H2/b23-13+
FHVCUDOQNNJRIT-YDZHTSKRSA-N
CSID:108473, http://www.chemspider.com/Chemical-Structure.108473.html (accessed 17:20, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 578.55 (Adapted Stein & Brown method) Melting Pt (deg C): 249.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-016 (Modified Grain method) Subcooled liquid VP: 1.79E-013 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): 1.277 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0695 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Schiff Bases Benzyl Alcohols Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.967E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -13.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1223 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7753 (months ) Biowin4 (Primary Survey Model) : 2.8737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3032 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9498 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): 2.39E-011 Pa (1.79E-013 mm Hg) Log Koa (Koawin est ): 16.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+005 Octanol/air (Koa) model: 9.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.5928 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2336 Log Koc: 3.368 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 = 1.119 (BCF = 13.14) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 1.02E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204E+012 hours (5.019E+010 days) Half-Life from Model Lake : 1.314E+013 hours (5.475E+011 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0192 1.27 1000 Water 12.6 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.524 1.3e+004 0 Persistence Time: 1.99e+003 hr
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