Try beta.chemspider
- 2 of 2 defined stereocentres
Ethyl (3R,4S)-3-(bromomethyl)-4,5-dimethylhexanoate
BrC[C@@H]([C@H](C(C)C)C)CC(=O)OCC
InChI=1S/C11H21BrO2/c1-5-14-11(13)6-10(7-12)9(4)8(2)3/h8-10H,5-7H2,1-4H3/t9-,10-/m0/s1
KBRHZYJGWILBMR-UWVGGRQHSA-N
CSID:9440583, http://www.chemspider.com/Chemical-Structure.9440583.html (accessed 03:53, Jun 18, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 255.28 (Adapted Stein & Brown method) Melting Pt (deg C): 16.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0205 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.237 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.776 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-004 atm-m3/mole Group Method: 5.87E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.210E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -2.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7493 Biowin2 (Non-Linear Model) : 0.2459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7823 (weeks ) Biowin4 (Primary Survey Model) : 3.7295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3616 Biowin6 (MITI Non-Linear Model): 0.1022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6291 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): 2.71 Pa (0.0203 mm Hg) Log Koa (Koawin est ): 6.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-006 Octanol/air (Koa) model: 8.09E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4E-005 Mackay model : 8.87E-005 Octanol/air (Koa) model: 6.47E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.5127 E-12 cm3/molecule-sec Half-Life = 1.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.493 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 606.9 Log Koc: 2.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.685E-002 L/mol-sec Kb Half-Life at pH 8: 1.303 years Kb Half-Life at pH 7: 13.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.707 (BCF = 509.5) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 17.9 hours Half-Life from Model Lake : 331.9 hours (13.83 days) Removal In Wastewater Treatment: Total removal: 52.71 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.83 percent Total to Air: 1.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.17 27 1000 Water 20 360 1000 Soil 71.4 720 1000 Sediment 6.42 3.24e+003 0 Persistence Time: 485 hr
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