Try beta.chemspider
- 1 of 1 defined stereocentres
(3S)-3-[(4-Bromophenyl)amino]-2-benzofuran-1(3H)-one
c1ccc2c(c1)[C@H](OC2=O)Nc3ccc(cc3)Br
InChI=1S/C14H10BrNO2/c15-9-5-7-10(8-6-9)16-13-11-3-1-2-4-12(11)14(17)18-13/h1-8,13,16H/t13-/m0/s1
BXXFODLFEGDXPK-ZDUSSCGKSA-N
CSID:615549, http://www.chemspider.com/Chemical-Structure.615549.html (accessed 08:02, Jul 9, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.13 (Adapted Stein & Brown method) Melting Pt (deg C): 155.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-007 (Modified Grain method) Subcooled liquid VP: 3.18E-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): 6.99 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.396 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.473E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -6.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4328 Biowin2 (Non-Linear Model) : 0.3067 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3963 (weeks-months) Biowin4 (Primary Survey Model) : 3.3760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2161 Biowin6 (MITI Non-Linear Model): 0.0904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0002 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): 0.000424 Pa (3.18E-006 mm Hg) Log Koa (Koawin est ): 10.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00708 Octanol/air (Koa) model: 0.00617 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.204 Mackay model : 0.361 Octanol/air (Koa) model: 0.33 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9184 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1146 Log Koc: 3.059 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 = 2.204 (BCF = 159.8) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 5.74E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.779E+005 hours (7412 days) Half-Life from Model Lake : 1.941E+006 hours (8.086E+004 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.0453 7.35 1000 Water 12.2 900 1000 Soil 86.1 1.8e+003 1000 Sediment 1.68 8.1e+003 0 Persistence Time: 1.68e+003 hr
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