- 1 of 1 defined stereocentres
N-{4-[Bis(2-chloroethyl)amino]benzoyl}-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCCl)CCCl
InChI=1S/C16H20Cl2N2O5/c17-7-9-20(10-8-18)12-3-1-11(2-4-12)15(23)19-13(16(24)25)5-6-14(21)22/h1-4,13H,5-10H2,(H,19,23)(H,21,22)(H,24,25)/t13-/m0/s1
LRCUUYWRKCVRFZ-ZDUSSCGKSA-N
CSID:133152, http://www.chemspider.com/Chemical-Structure.133152.html (accessed 16:05, Dec 1, 2023)
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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.88 (Adapted Stein & Brown method) Melting Pt (deg C): 262.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 121.9 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1173.6 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 : 3.29E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.152E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -17.871 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4888 Biowin2 (Non-Linear Model) : 0.0110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4084 (weeks-months) Biowin4 (Primary Survey Model) : 3.7706 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2332 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8540 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): 6.51E-009 Pa (4.88E-011 mm Hg) Log Koa (Koawin est ): 19.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 461 Octanol/air (Koa) model: 9.14E+006 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 = 156.8774 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.818 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 : 693.8 Log Koc: 2.841 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 = 0.500 (BCF = 3.162) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 3.29E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.52E+016 hours (1.467E+015 days) Half-Life from Model Lake : 3.84E+017 hours (1.6E+016 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 1.16e-008 1.64 1000 Water 28.9 900 1000 Soil 71 1.8e+003 1000 Sediment 0.0834 8.1e+003 0 Persistence Time: 1.27e+003 hr
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