Try beta.chemspider
5-Bromo-3-methyl-1-penten-4-yn-3-ol
CC(C=C)(C#CBr)O
InChI=1S/C6H7BrO/c1-3-6(2,8)4-5-7/h3,8H,1H2,2H3
BVDFRFZHZDLMNP-UHFFFAOYSA-N
CSID:184764, http://www.chemspider.com/Chemical-Structure.184764.html (accessed 00:40, Jul 4, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.69 (Adapted Stein & Brown method) Melting Pt (deg C): 31.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0494 (Modified Grain method) Subcooled liquid VP: 0.0564 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): 1.766e+004 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16473 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.442E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -4.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.074 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4341 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6292 (weeks-months) Biowin4 (Primary Survey Model) : 3.4772 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3748 Biowin6 (MITI Non-Linear Model): 0.0705 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5608 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): 7.52 Pa (0.0564 mm Hg) Log Koa (Koawin est ): 6.074 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.99E-007 Octanol/air (Koa) model: 2.91E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.44E-005 Mackay model : 3.19E-005 Octanol/air (Koa) model: 2.33E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.9768 E-12 cm3/molecule-sec Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.778 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175420 E-17 cm3/molecule-sec Half-Life = 6.533 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.32E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.71 Log Koc: 1.030 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 = 0.227 (BCF = 1.686) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 3.27E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2370 hours (98.75 days) Half-Life from Model Lake : 2.597E+004 hours (1082 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.496 7.21 1000 Water 45.9 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.102 8.1e+003 0 Persistence Time: 647 hr
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