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ChemSpider ID: |
69
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Empirical Formula: |
C6H10O3
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Molecular Weight: |
130.1418
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Nominal Mass: |
130
Da
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Average Mass: |
130.1418
Da
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Monoisotopic Mass: |
130.062994
Da
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Systematic Name: |
4-methyl-2-oxopentanoic acid
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SMILES: |
O=C(C(=O)O)CC(C)C
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InChI: |
InChI=1/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
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InChIKey: |
BKAJNAXTPSGJCU-UHFFFAOYAG
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Std. InChI: |
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
Copy
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Std. InChIKey: |
BKAJNAXTPSGJCU-UHFFFAOYSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
212-435-5
[EINECS/ELINCS]
2-keto-4-Methylvaleric acid
2-Oxo-4-methylvaleric acid
4-Methyl-2-oxopentanoic acid
4-Methyl-2-oxopentansäure
4-methyl-2-oxo-Valeric acid
Acide 4-méthyl-2-oxopentanoïque
pentanoic acid, 4-methyl-2-oxo-
2K-4CH3-PENTANOATE
2-keto-4-methyl-pentanoate
More...
2-KETOISOCAPROIC ACID
2-oxo-4-methylpentanoate
2-OXO-4-METHYLPENTANOIC ACID
2-Oxoisocaproate
2-Oxoisocaproic acid
4502-00-5
[RN]
4-Methyl-2-Oxo Valeric Acid
4-methyl-2-oxopentanoate
4-methyl-2-oxo-pentanoic acid
4-Methyl-2-oxovaleric acid
51828-95-6
[RN]
816-66-0
[RN]
alpha-ketoisocaproate
alpha-ketoisocaproic acid
alpha-oxoisocaproate
COI
Isopropylpyruvic acid
Ketoleucine
Less...
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
68255_FLUKA
bmse000383
C00233
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 233.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.044 (Modified Grain method)
Subcooled liquid VP: 0.0622 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): 1.676e+005
log Kow used: 0.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1373e+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 : 5.10E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.495E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.16 (KowWin est)
Log Kaw used: -6.681 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7583
Biowin2 (Non-Linear Model) : 0.8586
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2762 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0455 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5057
Biowin6 (MITI Non-Linear Model): 0.5675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7239
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): 8.29 Pa (0.0622 mm Hg)
Log Koa (Koawin est ): 6.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.62E-007
Octanol/air (Koa) model: 1.7E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.31E-005
Mackay model : 2.89E-005
Octanol/air (Koa) model: 0.000136
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2822 E-12 cm3/molecule-sec
Half-Life = 1.152 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.828 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.1E-005 (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: 0.16 (estimated)
Volatilization from Water:
Henry LC: 5.1E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.31E+005 hours (5457 days)
Half-Life from Model Lake : 1.429E+006 hours (5.953E+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 0.171 27.6 1000
Water 34.2 208 1000
Soil 65.5 416 1000
Sediment 0.06 1.87e+003 0
Persistence Time: 380 hr
User Data
- experimental physchem properties
- miscellaneous
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Visual appearance of the given substance.
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Descriptors:
0, 0, 0, 1, 0, 0, 0, 5, 0, 0, 0, 0, 9, 0, 0, 0, 0, 2, 2, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.74 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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