(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone
Brc1cc(cc(Br)c1O)C(=O)c2c3ccccc3oc2CC CopyCopied
InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3 CopyCopied
WHQCHUCQKNIQEC-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone [ACD/IUPAC Name]
(3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)methanone
222-630-7 [EINECS]
2-Ethyl-3-(3,5-dibromo-4-hydroxybenzoyl)benzofuran
2-Ethyl-3-(3,5-dibromo-4-hydroxybenzoyl)oxaindene
2-Ethyl-3-benzofuranyl 4-Hydroxy-3,5-dibromophenyl Ketone
2-Ethyl-3-benzofuryl 3,5-Dibromo-4-hydroxyphenyl Ketone
3,5-Dibromo-4-hydroxyphenyl 2-Ethyl-3-benzofuranyl Ketone
3-[3,5-DIBROMO-4-HYDROXYBENZOYL]-2-ETHYLBENZOFURAN
methanone, (3,5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-
(2-Ethyl-3-benzofuranyl)-(3,5-dibrom-4-hydroxyphenyl)keton
(3,5-dibromo-4-hydroxy-phenyl)-(2-ethylbenzofuran-3-yl)methanone
117976-90-6
273668 [Beilstein]
2-ethyl-3-(3,5-dibrom-4-hydroxybenzoyl)benzofuran
3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran
3-(3,5-Dibromo-4-hydroxybenzoyl)-2-ethylbenzofuran; (3,5-Dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran-3-yl)methanone
3, 5-Dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone
3,5-dibromo-4-hydroxyphenyl 2-ethylbenzo[b]furan-3-yl ketone
3,5-dibromo-4-hydroxyphenyl-2-ethyl-3-benzofuranyl ketone
3562-84-3 [RN]
5-18-02-00335
5-18-02-00335 (Beilstein Handbook Reference) [Beilstein]
Azubromaron
Benzbromaron
Benzbromarone
Benzbromarone (JP15/USAN)
Benzbromarone [USAN:BAN:INN]
Benzbromaronum [Latin]
Benzobromarona [Spanish]
Benzofuran, 3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-
CAS-3562-84-3
Desuric
Exurate
Harolan
Hipurik
Ketone, 3,5-dibromo-4-hydroxyphenyl 2-ethyl-3-benzofuranyl
L 2214-Labaz
L2214
L2214-Labaz
Methanone, (3, 5-dibromo-4-hydroxyphenyl)(2-ethyl-3-benzofuranyl)-
Minuric
Narcaricin
Normurat
Uricovac
Urinorm
Uroleap
Uroleap (TN)
AIDS125814 [DBID]
AIDS-125814 [DBID]
B5774_SIGMA [DBID]
BRN 0273668 [DBID]
CHEBI:3023 [DBID]
D01056 [DBID]
L 2214 [DBID]
L-2214 [DBID]
MJ 10061 [DBID]
MLS000028522 [DBID]
NCGC00013895 [DBID]
NCGC00013895-02 [DBID]
NCI60_041884 [DBID]
NCIStruc1_001498 [DBID]
NCIStruc2_001681 [DBID]
NSC 85433 [DBID]
NSC85433 [DBID]
NSC-85433 [DBID]
Prestwick_709 [DBID]
Prestwick0_000370 [DBID]
Prestwick1_000370 [DBID]
SMR000058310 [DBID]
SPBio_002420 [DBID]
ZINC00608205 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.11 (Adapted Stein & Brown method) Melting Pt (deg C): 200.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.89E-010 (Modified Grain method) MP (exp database): 151 deg C Subcooled liquid VP: 1.71E-008 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): 0.05829 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3784 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.510E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -9.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5023 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9490 (months ) Biowin4 (Primary Survey Model) : 2.8778 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0400 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2490 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): 2.28E-006 Pa (1.71E-008 mm Hg) Log Koa (Koawin est ): 15.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32 Octanol/air (Koa) model: 1.41E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.6945 E-12 cm3/molecule-sec Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.078 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.366E+004 Log Koc: 4.972 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 = 2.704 (BCF = 505.7) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 4.58E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.633E+008 hours (1.097E+007 days) Half-Life from Model Lake : 2.872E+009 hours (1.197E+008 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.000229 6.16 1000 Water 2.33 1.44e+003 1000 Soil 49.8 2.88e+003 1000 Sediment 47.8 1.3e+004 0 Persistence Time: 5.27e+003 hr
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