|
Please
login
to be able to add spectra, identifiers, links and publications.
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
2-(4-Methyl-1,3-thiazol-5-yl)ethanol
2-(4-Methylthiazole-5-yl)ethanol
4-Methyl-5-(.beta.-hydroxyethyl)thiazole
4-Methyl-5-thiazolylethanol
4-Methylthiazol-5ylethanol
5-(beta-Hydroxyethyl)-4-methylthiazole
5-thiazoleethanol, 4-methyl-
Sulfurol
T5N CSJ D2Q E1
[WLN]
137-00-8
[RN]
More...
2-(4-methylthiazol-5-yl)ethanol
4-methyl-5-(2'-hydroxyethyl)-thiazole
4-Methyl-5-(2-hydroxyethyl)-thiazole
4-Methyl-5-beta-hydroxyethyl thiazole
4-Methyl-5-Thiazoleethanol
5-(2-Hydroxyethyl)-4-methylthiazole
8042-97-5
[RN]
Hemineurine
HET
MHT
MHT (VAN)
Thiamine thiazole
thiazole, 4-methyl-5-(2-hydroxyethyl)-
thiazole, 5-(2-hydroxyethyl)-4-methyl-
THZ
TZE
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
190675_ALDRICH
54405_FLUKA
AI3-23391
AIDS019666
AIDS-019666
C04294
CHEBI:17957
FEMA No. 3204
MFCD00005339
NChemBio.2007.13-comp11
More...
NSC 23262
NSC23262
NSC41831
W320404_ALDRICH
ZINC00160790
Less...
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 259.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00171 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 135 @ 7 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9081
log Kow used: 1.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 67435 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.27E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.548E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.11 (KowWin est)
Log Kaw used: -8.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.142
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9474
Biowin2 (Non-Linear Model) : 0.9626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8930 (weeks )
Biowin4 (Primary Survey Model) : 3.6335 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4906
Biowin6 (MITI Non-Linear Model): 0.5319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4058
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): 0.228 Pa (0.00171 mm Hg)
Log Koa (Koawin est ): 9.142
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E-005
Octanol/air (Koa) model: 0.00034
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000475
Mackay model : 0.00105
Octanol/air (Koa) model: 0.0265
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5366 E-12 cm3/molecule-sec
Half-Life = 1.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000763 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 25.9
Log Koc: 1.413
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 = -0.492 (BCF = 0.3219)
log Kow used: 1.11 (estimated)
Volatilization from Water:
Henry LC: 2.27E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.086E+006 hours (1.286E+005 days)
Half-Life from Model Lake : 3.367E+007 hours (1.403E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.00502 34.1 1000
Water 33.6 360 1000
Soil 66.3 720 1000
Sediment 0.069 3.24e+003 0
Persistence Time: 616 hr
User Data
- experimental physchem properties
- miscellaneous
-
|
|
Visual appearance of the given substance.
|
 |
-
Descriptors:
0, 0, 0, 0, 1, 0, 0, 1, 0, 0, 1, 2, 5, 0, 2, 1, 5, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.38 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Kinases | TK, thymidine kinase | 1kim | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|