Butanoyl bromide
BrC(=O)CCC
InChI=1S/C4H7BrO/c1-2-3-4(5)6/h2-3H2,1H3
QAWBXZYPFCFQLA-UHFFFAOYSA-N
CSID:9746599, http://www.chemspider.com/Chemical-Structure.9746599.html (accessed 09:17, Nov 29, 2023)
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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 147.04 (Adapted Stein & Brown method) Melting Pt (deg C): -28.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.31e+004 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33169 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.032E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -1.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.151 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6757 Biowin2 (Non-Linear Model) : 0.7036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8655 (weeks ) Biowin4 (Primary Survey Model) : 3.6299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3621 Biowin6 (MITI Non-Linear Model): 0.2778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8085 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): 717 Pa (5.38 mm Hg) Log Koa (Koawin est ): 2.151 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.18E-009 Octanol/air (Koa) model: 3.48E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.51E-007 Mackay model : 3.35E-007 Octanol/air (Koa) model: 2.78E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8869 E-12 cm3/molecule-sec Half-Life = 2.752 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.022 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.43E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.878 Log Koc: 0.896 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: 0.60 (estimated) Volatilization from Water: Henry LC: 0.000688 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.3 hours Half-Life from Model Lake : 128.1 hours (5.338 days) Removal In Wastewater Treatment: Total removal: 24.26 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.42 percent Total to Air: 22.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 24.9 66 1000 Water 52 360 1000 Soil 23 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 146 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight