Try beta.chemspider
N-(4-Chlorobenzoyl)alanine
CC(C(=O)O)NC(=O)c1ccc(cc1)Cl
InChI=1S/C10H10ClNO3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)(H,14,15)
SSHYAHPMLSAGGG-UHFFFAOYSA-N
CSID:2010727, http://www.chemspider.com/Chemical-Structure.2010727.html (accessed 19:09, May 1, 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) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.68 (Adapted Stein & Brown method) Melting Pt (deg C): 171.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-007 (Modified Grain method) Subcooled liquid VP: 4.32E-006 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): 1576 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23301 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 : 7.10E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.509E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -10.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.057 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7396 Biowin2 (Non-Linear Model) : 0.7493 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7999 (weeks ) Biowin4 (Primary Survey Model) : 3.9450 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3315 Biowin6 (MITI Non-Linear Model): 0.1365 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5744 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): 0.000576 Pa (4.32E-006 mm Hg) Log Koa (Koawin est ): 12.057 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00521 Octanol/air (Koa) model: 0.28 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.158 Mackay model : 0.294 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.4032 E-12 cm3/molecule-sec Half-Life = 0.798 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.226 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.69 Log Koc: 1.272 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: 1.52 (estimated) Volatilization from Water: Henry LC: 7.1E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+009 hours (5.184E+007 days) Half-Life from Model Lake : 1.357E+010 hours (5.655E+008 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 1.84e-005 19.2 1000 Water 28.9 360 1000 Soil 71.1 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 654 hr
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