Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-2-Bromo-1,4-butanediol
C(CO)C(CO)Br
InChI=1S/C4H9BrO2/c5-4(3-7)1-2-6/h4,6-7H,1-3H2/t4-/m0/s1
VRVPUPONZXUMBA-BYPYZUCNSA-N
CSID:9270186, http://www.chemspider.com/Chemical-Structure.9270186.html (accessed 12:38, Aug 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) = 0.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.49 (Adapted Stein & Brown method) Melting Pt (deg C): 28.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00241 (Modified Grain method) Subcooled liquid VP: 0.00261 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): 5.605e+004 log Kow used: 0.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.359e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-008 atm-m3/mole Group Method: 2.08E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.562E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.05 (KowWin est) Log Kaw used: -5.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9384 Biowin2 (Non-Linear Model) : 0.1681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1746 (weeks ) Biowin4 (Primary Survey Model) : 3.8982 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7259 Biowin6 (MITI Non-Linear Model): 0.5713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3728 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.348 Pa (0.00261 mm Hg) Log Koa (Koawin est ): 6.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E-006 Octanol/air (Koa) model: 2.54E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000311 Mackay model : 0.000689 Octanol/air (Koa) model: 2.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.1549 E-12 cm3/molecule-sec Half-Life = 1.495 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.939 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: 0.05 (estimated) Volatilization from Water: Henry LC: 2.66E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.862E+004 hours (1192 days) Half-Life from Model Lake : 3.123E+005 hours (1.301E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.534 35.9 1000 Water 39.7 360 1000 Soil 59.7 720 1000 Sediment 0.0734 3.24e+003 0 Persistence Time: 528 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight