Try beta.chemspider
N-[(5-Bromo-2-thienyl)carbonyl]alanine
CC(C(=O)O)NC(=O)c1ccc(s1)Br
InChI=1S/C8H8BrNO3S/c1-4(8(12)13)10-7(11)5-2-3-6(9)14-5/h2-4H,1H3,(H,10,11)(H,12,13)
ZSHFYFLYCTVRFH-UHFFFAOYSA-N
CSID:16817546, http://www.chemspider.com/Chemical-Structure.16817546.html (accessed 15:40, May 21, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.41 (Adapted Stein & Brown method) Melting Pt (deg C): 179.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.91E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 726.1 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 59354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.971E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -11.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7876 Biowin2 (Non-Linear Model) : 0.6717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7590 (weeks ) Biowin4 (Primary Survey Model) : 3.8840 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3255 Biowin6 (MITI Non-Linear Model): 0.1393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0187 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): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 12.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 1.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6216 E-12 cm3/molecule-sec Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.284 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.13 Log Koc: 1.006 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: 1.59 (estimated) Volatilization from Water: Henry LC: 2.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.717E+009 hours (1.965E+008 days) Half-Life from Model Lake : 5.146E+010 hours (2.144E+009 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 7.17e-006 14.6 1000 Water 27.9 360 1000 Soil 72 720 1000 Sediment 0.0699 3.24e+003 0 Persistence Time: 662 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight