Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Hydroxy-4-methylpentanoic acid
CC(C)C[C@H](C(=O)O)O
InChI=1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
LVRFTAZAXQPQHI-RXMQYKEDSA-N
CSID:388986, http://www.chemspider.com/Chemical-Structure.388986.html (accessed 09:46, May 30, 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) = 0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 248.87 (Adapted Stein & Brown method) Melting Pt (deg C): 46.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00217 (Modified Grain method) Subcooled liquid VP: 0.00339 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): 1.655e+005 log Kow used: 0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2364e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.280E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.75 (KowWin est) Log Kaw used: -4.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9160 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1721 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6102 Biowin6 (MITI Non-Linear Model): 0.7536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6908 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): 0.452 Pa (0.00339 mm Hg) Log Koa (Koawin est ): 5.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.64E-006 Octanol/air (Koa) model: 1.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00024 Mackay model : 0.000531 Octanol/air (Koa) model: 1.02E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0576 E-12 cm3/molecule-sec Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000385 (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: 0.75 (estimated) Volatilization from Water: Henry LC: 2.65E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2541 hours (105.9 days) Half-Life from Model Lake : 2.782E+004 hours (1159 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.58 23.2 1000 Water 38.7 208 1000 Soil 58.7 416 1000 Sediment 0.0703 1.87e+003 0 Persistence Time: 272 hr
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