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1-Bromo-4-(4-penten-1-yn-1-yl)benzene
C=CCC#Cc1ccc(cc1)Br
InChI=1S/C11H9Br/c1-2-3-4-5-10-6-8-11(12)9-7-10/h2,6-9H,1,3H2
YRRXSGDWUPMFGC-UHFFFAOYSA-N
CSID:3031259, http://www.chemspider.com/Chemical-Structure.3031259.html (accessed 22:26, Jun 15, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.73 (Adapted Stein & Brown method) Melting Pt (deg C): 68.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00371 (Modified Grain method) Subcooled liquid VP: 0.00959 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): 4.481 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.409E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -1.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5319 Biowin2 (Non-Linear Model) : 0.1408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5746 (weeks-months) Biowin4 (Primary Survey Model) : 3.3752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3220 Biowin6 (MITI Non-Linear Model): 0.2043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2598 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): 1.28 Pa (0.00959 mm Hg) Log Koa (Koawin est ): 6.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.35E-006 Octanol/air (Koa) model: 5.02E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.47E-005 Mackay model : 0.000188 Octanol/air (Koa) model: 4.02E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.8761 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.339 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.236000 E-17 cm3/molecule-sec Half-Life = 0.927 Days (at 7E11 mol/cm3) Half-Life = 22.252 Hrs Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5262 Log Koc: 3.721 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 = 2.798 (BCF = 628.1) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 0.000414 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.62 hours Half-Life from Model Lake : 164.2 hours (6.841 days) Removal In Wastewater Treatment: Total removal: 62.19 percent Total biodegradation: 0.50 percent Total sludge adsorption: 55.26 percent Total to Air: 6.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.249 3.87 1000 Water 9.52 900 1000 Soil 82.4 1.8e+003 1000 Sediment 7.82 8.1e+003 0 Persistence Time: 1.04e+003 hr
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