- Charge
- 1 of 1 defined stereocentres
3-{[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino}propanoate
O=C(NCCC([O-])=O)[C@H](O)C(C)(C)CO CopyCopied
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1 CopyCopied
GHOKWGTUZJEAQD-ZETCQYMHSA-M CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(+)-pantothenate
(D)-(+)-Pantothenate
3-{[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]amino}propanoate [ACD/IUPAC Name]
D-Pantothenate
Pantothenate [Wiki]
β-alanine, N-[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]-, ion(1-)
(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine, ion(1-)
(R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine,ion(1-)
(R)-pantothenate
20938-62-9 [RN]
3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanoate
β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-
CHEBI:29032 [DBID]
ZINC01532768 [DBID]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.42 (Adapted Stein & Brown method) Melting Pt (deg C): 183.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.14E-009 (Modified Grain method) MP (exp database): < 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.721e+005 log Kow used: -1.69 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.525E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.69 (KowWin est) Log Kaw used: -12.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0595 Biowin2 (Non-Linear Model) : 0.9768 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1329 (weeks ) Biowin4 (Primary Survey Model) : 4.2279 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8560 Biowin6 (MITI Non-Linear Model): 0.8643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1393 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): 6.85E-007 Pa (5.14E-009 mm Hg) Log Koa (Koawin est ): 11.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.38 Octanol/air (Koa) model: 0.0285 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.695 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.4910 E-12 cm3/molecule-sec Half-Life = 0.476 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.707 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -1.69 (estimated) Volatilization from Water: Henry LC: 4.3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.016E+011 hours (8.4E+009 days) Half-Life from Model Lake : 2.199E+012 hours (9.164E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 5.78e-007 11.4 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site