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ChemSpider ID: |
4497443
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Empirical Formula: |
C25H23FN2O5S
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Molecular Weight: |
482.5239
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Nominal Mass: |
482
Da
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Average Mass: |
482.5239
Da
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Monoisotopic Mass: |
482.13117
Da
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Systematic Name: |
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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SMILES: |
Fc1ccccc1\C=C2/S\C3=N\C(=C(\C(=O)OCC)C(N3C2=O)c4ccc(OC)c(OC)c4)C
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InChI: |
InChI=1/C25H23FN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-10-11-18(31-3)19(12-16)32-4)23(29)20(34-25)13-15-8-6-7-9-17(15)26/h6-13,22H,5H2,1-4H3/b20-13-
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InChIKey: |
APBZPVCCOAJROL-MOSHPQCFBV
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Std. InChI: |
InChI=1S/C25H23FN2O5S/c1-5-33-24(30)21-14(2)27-25-28(22(21)16-10-11-18(31-3)19(12-16)32-4)23(29)20(34-25)13-15-8-6-7-9-17(15)26/h6-13,22H,5H2,1-4H3/b20-13-
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Std. InChIKey: |
APBZPVCCOAJROL-MOSHPQCFSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid, 5-(3,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methylene]-2,3-dihydro-7-methyl-3-oxo-, ethyl ester, (2Z)-
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-(2-fluorobenzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
ethyl 5-(3,4-dimethoxyphenyl)-2-(2-fluorobenzylidene)-7-methyl-3-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BAS 00665182
BIM-0023051.P001
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 603.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.54E-013 (Modified Grain method)
Subcooled liquid VP: 5.88E-011 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): 0.09923
log Kow used: 4.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.07551 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.32E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.853E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.65 (KowWin est)
Log Kaw used: -16.419 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.069
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3560
Biowin2 (Non-Linear Model) : 0.0428
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6957 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.7537 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2598
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2047
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): 7.84E-009 Pa (5.88E-011 mm Hg)
Log Koa (Koawin est ): 21.069
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 383
Octanol/air (Koa) model: 2.88E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.0527 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.078 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec
Half-Life = 0.121 Days (at 7E11 mol/cm3)
Half-Life = 2.897 Hrs
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.812E+005
Log Koc: 5.682
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec
Kb Half-Life at pH 8: 11.238 years
Kb Half-Life at pH 7: 112.381 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.880 (BCF = 757.8)
log Kow used: 4.65 (estimated)
Volatilization from Water:
Henry LC: 9.32E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.38E+015 hours (5.75E+013 days)
Half-Life from Model Lake : 1.505E+016 hours (6.272E+014 days)
Removal In Wastewater Treatment:
Total removal: 63.62 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.05 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 3.92e-008 1.24 1000
Water 3.41 4.32e+003 1000
Soil 89.2 8.64e+003 1000
Sediment 7.42 3.89e+004 0
Persistence Time: 8.78e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 9, 1, 0, 0, 0, 7, 7, 8, 2, 19, 3, 1, 0, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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