Try beta.chemspider
- 1 of 1 defined stereocentres
N-Chloro-L-phenylalanine
c1ccc(cc1)C[C@@H](C(=O)O)NCl
InChI=1S/C9H10ClNO2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)/t8-/m0/s1
XCKUCSJNPYTMAE-QMMMGPOBSA-N
CSID:160642, http://www.chemspider.com/Chemical-Structure.160642.html (accessed 21:17, Apr 26, 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) = 0.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.75 (Adapted Stein & Brown method) Melting Pt (deg C): 99.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00011 (Modified Grain method) Subcooled liquid VP: 0.000578 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): 2.981e+004 log Kow used: 0.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8118e+005 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 : 2.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.693E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.66 (KowWin est) Log Kaw used: -7.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9080 Biowin2 (Non-Linear Model) : 0.9606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0698 (weeks ) Biowin4 (Primary Survey Model) : 3.8816 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2341 Biowin6 (MITI Non-Linear Model): 0.1510 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4763 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): 0.0771 Pa (0.000578 mm Hg) Log Koa (Koawin est ): 7.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E-005 Octanol/air (Koa) model: 1.19E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0014 Mackay model : 0.0031 Octanol/air (Koa) model: 0.00095 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1576 E-12 cm3/molecule-sec Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.543 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00225 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 115.9 Log Koc: 2.064 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: 0.66 (estimated) Volatilization from Water: Henry LC: 2.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.581E+005 hours (1.492E+004 days) Half-Life from Model Lake : 3.907E+006 hours (1.628E+005 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0511 11.1 1000 Water 37.1 360 1000 Soil 62.8 720 1000 Sediment 0.0708 3.24e+003 0 Persistence Time: 579 hr
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