4-[(4-{4-[Bis(2-chloroethyl)amino]phenyl}butanoyl)amino]benzoic acid
c1cc(ccc1CCCC(=O)Nc2ccc(cc2)C(=O)O)N(CCCl)CCCl
InChI=1S/C21H24Cl2N2O3/c22-12-14-25(15-13-23)19-10-4-16(5-11-19)2-1-3-20(26)24-18-8-6-17(7-9-18)21(27)28/h4-11H,1-3,12-15H2,(H,24,26)(H,27,28)
YUBXXCXMEWHANB-UHFFFAOYSA-N
CSID:117753, http://www.chemspider.com/Chemical-Structure.117753.html (accessed 08:09, Mar 29, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.58 (Adapted Stein & Brown method) Melting Pt (deg C): 266.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.45E-014 (Modified Grain method) Subcooled liquid VP: 2.89E-011 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): 0.06044 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.14E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.944E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -14.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5596 Biowin2 (Non-Linear Model) : 0.0377 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6213 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8924 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1802 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2997 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): 3.85E-009 Pa (2.89E-011 mm Hg) Log Koa (Koawin est ): 19.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 779 Octanol/air (Koa) model: 2.14E+007 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 = 197.2855 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.651 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 : 1.694E+004 Log Koc: 4.229 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: 5.34 (estimated) Volatilization from Water: Henry LC: 6.14E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.962E+013 hours (8.175E+011 days) Half-Life from Model Lake : 2.14E+014 hours (8.918E+012 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 4.53e-006 1.3 1000 Water 2.28 4.32e+003 1000 Soil 74.9 8.64e+003 1000 Sediment 22.8 3.89e+004 0 Persistence Time: 1.05e+004 hr
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