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1 hit(s) found in 0.09 seconds
Search term: QLKKWKAXICFEPN-UHFFFAOYAU
Found by InChIKey (full match)
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ChemSpider ID: |
4569249
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Empirical Formula: |
C24H24F3NO4
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Molecular Weight: |
447.4469
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Nominal Mass: |
447
Da
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Average Mass: |
447.4469
Da
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Monoisotopic Mass: |
447.165743
Da
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Systematic Name: |
7-hydroxy-3-(4-methylphenoxy)-8-[(4-methyl-1-piperidyl)methyl]-2-(trifluoromethyl)chromen-4-one
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SMILES: |
FC(F)(F)C=3Oc1c(c(O)ccc1C(=O)C=3Oc2ccc(cc2)C)CN4CCC(C)CC4
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InChI: |
InChI=1/C24H24F3NO4/c1-14-3-5-16(6-4-14)31-22-20(30)17-7-8-19(29)18(13-28-11-9-15(2)10-12-28)21(17)32-23(22)24(25,26)27/h3-8,15,29H,9-13H2,1-2H3
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InChIKey: |
QLKKWKAXICFEPN-UHFFFAOYAU
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Std. InChI: |
InChI=1S/C24H24F3NO4/c1-14-3-5-16(6-4-14)31-22-20(30)17-7-8-19(29)18(13-28-11-9-15(2)10-12-28)21(17)32-23(22)24(25,26)27/h3-8,15,29H,9-13H2,1-2H3
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Std. InChIKey: |
QLKKWKAXICFEPN-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
7.23
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
5
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Polar Surface Area: |
48
Å2
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Index of Refraction: |
1.578
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Molar Refractivity: |
111.79
cm3
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Molar Volume: |
336.7
cm3
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Polarizability: |
44.31
10-24cm3
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Surface Tension: |
47.3
dyne/cm
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Density: |
1.328
g/cm3
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Flash Point: |
262.3
°C
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Enthalpy of Vaporization: |
81.03
kJ/mol
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Boiling Point: |
510.1
°C at 760 mmHg
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Vapour Pressure: |
5.02E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 520.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 222.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.43E-012 (Modified Grain method)
Subcooled liquid VP: 9.59E-010 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): 0.9811
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29732 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.94E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.459E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: -11.920 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.520
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2500
Biowin2 (Non-Linear Model) : 0.0033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2854 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7429 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0475
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6658
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): 1.28E-007 Pa (9.59E-010 mm Hg)
Log Koa (Koawin est ): 17.520
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 23.5
Octanol/air (Koa) model: 8.13E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 265.5186 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.004 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.619 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.505E+005
Log Koc: 5.545
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 = 2.775 (BCF = 595.5)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 2.94E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.213E+010 hours (1.755E+009 days)
Half-Life from Model Lake : 4.595E+011 hours (1.915E+010 days)
Removal In Wastewater Treatment:
Total removal: 89.42 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.67 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 4.68e-005 0.706 1000
Water 1.79 4.32e+003 1000
Soil 68.4 8.64e+003 1000
Sediment 29.8 3.89e+004 0
Persistence Time: 1.14e+004 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 1, 2, 11, 6, 6, 0, 16, 1, 0, 0, 0, 9, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 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 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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