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1 hit(s) found in 0.04 seconds
Search term: CTUUHRWOTXBXML-UHFFFAOYAT
Found by InChIKey (full match)
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ChemSpider ID: |
4050612
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Empirical Formula: |
C24H23FN2O4
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Molecular Weight: |
422.4488
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Nominal Mass: |
422
Da
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Average Mass: |
422.4488
Da
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Monoisotopic Mass: |
422.164185
Da
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Systematic Name: |
1-(2-dimethylaminoethyl)-5-(4-fluorophenyl)-3-hydroxy-4-(5-methylbenzofuran-2-carbonyl)-5H-pyrrol-2-one
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SMILES: |
Fc1ccc(cc1)C4N(C(=O)C(\O)=C4\C(=O)c3oc2ccc(cc2c3)C)CCN(C)C
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InChI: |
InChI=1/C24H23FN2O4/c1-14-4-9-18-16(12-14)13-19(31-18)22(28)20-21(15-5-7-17(25)8-6-15)27(11-10-26(2)3)24(30)23(20)29/h4-9,12-13,21,29H,10-11H2,1-3H3
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InChIKey: |
CTUUHRWOTXBXML-UHFFFAOYAT
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Std. InChI: |
InChI=1S/C24H23FN2O4/c1-14-4-9-18-16(12-14)13-19(31-18)22(28)20-21(15-5-7-17(25)8-6-15)27(11-10-26(2)3)24(30)23(20)29/h4-9,12-13,21,29H,10-11H2,1-3H3
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Std. InChIKey: |
CTUUHRWOTXBXML-UHFFFAOYSA-N
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ACD/LogP: |
3.92
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# of Rule of 5 Violations: |
0
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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: |
6
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#H bond donors: |
1
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#Freely Rotating Bonds: |
7
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Polar Surface Area: |
62.99
Å2
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Index of Refraction: |
1.638
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Molar Refractivity: |
114.69
cm3
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Molar Volume: |
318.9
cm3
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Polarizability: |
45.46
10-24cm3
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Surface Tension: |
55.9
dyne/cm
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Density: |
1.324
g/cm3
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Flash Point: |
316.5
°C
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Enthalpy of Vaporization: |
93.87
kJ/mol
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Boiling Point: |
599.6
°C at 760 mmHg
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Vapour Pressure: |
3.15E-15
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 595.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.76E-016 (Modified Grain method)
Subcooled liquid VP: 1.98E-013 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): 38.06
log Kow used: 2.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70.602 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ketones
Acrylamides
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.02E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.413E-018 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.07 (KowWin est)
Log Kaw used: -15.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.450
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0384
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6123 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2078 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0095
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2751
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): 2.64E-011 Pa (1.98E-013 mm Hg)
Log Koa (Koawin est ): 17.450
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+005
Octanol/air (Koa) model: 6.92E+004
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 = 162.0662 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.792 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 1.865E+004
Log Koc: 4.271
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 = 0.052 (BCF = 1.128)
log Kow used: 2.07 (estimated)
Volatilization from Water:
Henry LC: 1.02E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.18E+014 hours (4.916E+012 days)
Half-Life from Model Lake : 1.287E+015 hours (5.363E+013 days)
Removal In Wastewater Treatment:
Total removal: 2.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.22 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 0.000338 1.49 1000
Water 21.5 4.32e+003 1000
Soil 78.4 8.64e+003 1000
Sediment 0.0955 3.89e+004 0
Persistence Time: 3.18e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 1, 2, 6, 8, 8, 0, 17, 2, 1, 1, 1, 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 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 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 |
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