Try beta.chemspider
3-Bromo-2,2-bis(bromomethyl)-1-propanol
C(C(CBr)(CBr)CBr)O
InChI=1S/C5H9Br3O/c6-1-5(2-7,3-8)4-9/h9H,1-4H2
QEJPOEGPNIVDMK-UHFFFAOYSA-N
CSID:14472, http://www.chemspider.com/Chemical-Structure.14472.html (accessed 04:22, Apr 26, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method) Melting Pt (deg C): 79.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.17E-005 (Modified Grain method) Subcooled liquid VP: 0.000138 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): 338.9 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 851.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: 1.14E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.259E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.531 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4292 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5160 (weeks-months) Biowin4 (Primary Survey Model) : 3.4612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4624 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.8158 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): 0.0184 Pa (0.000138 mm Hg) Log Koa (Koawin est ): 8.531 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000163 Octanol/air (Koa) model: 8.34E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00585 Mackay model : 0.0129 Octanol/air (Koa) model: 0.00663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1259 E-12 cm3/molecule-sec Half-Life = 2.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 22.91 Log Koc: 1.360 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 = 1.034 (BCF = 10.81) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 1.14E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.256E+006 hours (3.857E+005 days) Half-Life from Model Lake : 1.01E+008 hours (4.207E+006 days) Removal In Wastewater Treatment: Total removal: 2.55 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 0.00101 50.1 1000 Water 19 900 1000 Soil 80.9 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 1.54e+003 hr
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