Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-[(2-Acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide
Cc1ccc(c(c1)N[C@@H](c2c(cccc2Br)Br)C(=O)N)C(=O)C
InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1
FELUFXCUIYHAPB-INIZCTEOSA-N
CSID:393550, http://www.chemspider.com/Chemical-Structure.393550.html (accessed 10:28, Apr 24, 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) = 4.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.27 (Adapted Stein & Brown method) Melting Pt (deg C): 225.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.96E-011 (Modified Grain method) Subcooled liquid VP: 5.57E-009 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): 0.1052 log Kow used: 4.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.18 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.180E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.93 (KowWin est) Log Kaw used: -13.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3552 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6680 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9120 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0956 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3923 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): 7.43E-007 Pa (5.57E-009 mm Hg) Log Koa (Koawin est ): 18.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.04 Octanol/air (Koa) model: 1.57E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.2166 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2569 Log Koc: 3.410 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 = 2.259 (BCF = 181.6) log Kow used: 4.93 (estimated) Volatilization from Water: Henry LC: 3.26E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.768E+012 hours (1.57E+011 days) Half-Life from Model Lake : 4.11E+013 hours (1.713E+012 days) Removal In Wastewater Treatment: Total removal: 75.36 percent Total biodegradation: 0.66 percent Total sludge adsorption: 74.70 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 1.14e-007 2.17 1000 Water 3.02 4.32e+003 1000 Soil 84.5 8.64e+003 1000 Sediment 12.5 3.89e+004 0 Persistence Time: 9.3e+003 hr
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