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1-Bromo-3,3-dimethyl-1-butyne
BrC#CC(C)(C)C
InChI=1S/C6H9Br/c1-6(2,3)4-5-7/h1-3H3
XJKPPUAWBFQJNI-UHFFFAOYSA-N
CSID:8505034, http://www.chemspider.com/Chemical-Structure.8505034.html (accessed 04:40, Apr 27, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.95 (Adapted Stein & Brown method) Melting Pt (deg C): 10.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.31 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 272.3 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 602.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.688E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -0.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4408 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6601 (weeks-months) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3986 Biowin6 (MITI Non-Linear Model): 0.0978 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6222 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): 900 Pa (6.75 mm Hg) Log Koa (Koawin est ): 3.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E-009 Octanol/air (Koa) model: 3.16E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.2E-007 Mackay model : 2.67E-007 Octanol/air (Koa) model: 2.52E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.5218 E-12 cm3/molecule-sec Half-Life = 1.422 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.064 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000420 E-17 cm3/molecule-sec Half-Life = 2728.568 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 1.94E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.2 Log Koc: 2.251 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 = 1.460 (BCF = 28.83) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 0.012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.357 hours Half-Life from Model Lake : 121.2 hours (5.05 days) Removal In Wastewater Treatment: Total removal: 82.67 percent Total biodegradation: 0.04 percent Total sludge adsorption: 2.15 percent Total to Air: 80.48 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 18.4 34.1 1000 Water 52.6 900 1000 Soil 28.2 1.8e+003 1000 Sediment 0.777 8.1e+003 0 Persistence Time: 151 hr
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