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O-{4-[Bis(2-chloroethyl)amino]phenyl}tyrosine
c1cc(ccc1CC(C(=O)O)N)Oc2ccc(cc2)N(CCCl)CCCl
InChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25)
IDJLCKJFVNGXOP-UHFFFAOYSA-N
CSID:12769, http://www.chemspider.com/Chemical-Structure.12769.html (accessed 16:19, Apr 24, 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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.62 (Adapted Stein & Brown method) Melting Pt (deg C): 322.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-014 (Modified Grain method) Subcooled liquid VP: 4.39E-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): 0.2227 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2739 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Benzyl Halides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.507E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: -12.427 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.867 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5435 Biowin2 (Non-Linear Model) : 0.0183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9761 (months ) Biowin4 (Primary Survey Model) : 3.2227 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0142 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6731 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): 5.85E-009 Pa (4.39E-011 mm Hg) Log Koa (Koawin est ): 14.867 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 513 Octanol/air (Koa) model: 181 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 = 198.9891 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 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 : 5509 Log Koc: 3.741 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: 2.44 (estimated) Volatilization from Water: Henry LC: 9.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.274E+011 hours (5.308E+009 days) Half-Life from Model Lake : 1.39E+012 hours (5.791E+010 days) Removal In Wastewater Treatment: Total removal: 2.94 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.84 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 0.00269 1.29 1000 Water 15.8 1.44e+003 1000 Soil 84.1 2.88e+003 1000 Sediment 0.121 1.3e+004 0 Persistence Time: 2.22e+003 hr
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