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1 hit(s) found in 0.07 seconds
Search term: PTMNPFNRKZQNLP-YOZDFIKVBX
Found by InChIKey (full match)
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ChemSpider ID: |
3303340
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Empirical Formula: |
C26H28N2O4S
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Molecular Weight: |
464.5765
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Nominal Mass: |
464
Da
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Average Mass: |
464.5765
Da
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Monoisotopic Mass: |
464.176977
Da
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Systematic Name: |
(2Z)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-ynoxy-phenyl)methylene]-3-propyl-thiazolidin-4-one
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SMILES: |
O=C2C(S/C(=N\c1ccc(OCC)cc1)N2CCC)=Cc3ccc(OCC#C)c(OCC)c3
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InChI: |
InChI=1/C26H28N2O4S/c1-5-15-28-25(29)24(33-26(28)27-20-10-12-21(13-11-20)30-7-3)18-19-9-14-22(32-16-6-2)23(17-19)31-8-4/h2,9-14,17-18H,5,7-8,15-16H2,1,3-4H3/b24-18u,27-26-
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InChIKey: |
PTMNPFNRKZQNLP-YOZDFIKVBX
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Std. InChI: |
InChI=1S/C26H28N2O4S/c1-5-15-28-25(29)24(33-26(28)27-20-10-12-21(13-11-20)30-7-3)18-19-9-14-22(32-16-6-2)23(17-19)31-8-4/h2,9-14,17-18H,5,7-8,15-16H2,1,3-4H3/b24-18?,27-26-
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Std. InChIKey: |
PTMNPFNRKZQNLP-DMIKVHQGSA-N
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ACD/LogP: |
6.25
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
6.25
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ACD/LogD (pH 7.4): |
6.25
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ACD/BCF (pH 5.5): |
33263.53
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ACD/BCF (pH 7.4): |
33263.53
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ACD/KOC (pH 5.5): |
60035.62
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ACD/KOC (pH 7.4): |
60035.62
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#H bond acceptors: |
6
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#H bond donors: |
0
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
85.66
Å2
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Index of Refraction: |
1.568
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Molar Refractivity: |
133.82
cm3
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Molar Volume: |
408.5
cm3
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Polarizability: |
53.05
10-24cm3
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Surface Tension: |
40.4
dyne/cm
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Density: |
1.13
g/cm3
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Flash Point: |
326.5
°C
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Enthalpy of Vaporization: |
91.4
kJ/mol
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Boiling Point: |
616.2
°C at 760 mmHg
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Vapour Pressure: |
4.09E-15
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 600.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.93E-013 (Modified Grain method)
Subcooled liquid VP: 7.1E-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): 0.1502
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.030259 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Propargyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.51E-017 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 7.855E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -14.843 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1322
Biowin2 (Non-Linear Model) : 0.9971
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9439 (months )
Biowin4 (Primary Survey Model) : 3.6142 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3544
Biowin6 (MITI Non-Linear Model): 0.0494
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0480
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): 9.47E-009 Pa (7.1E-011 mm Hg)
Log Koa (Koawin est ): 19.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 317
Octanol/air (Koa) model: 6.35E+006
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 = 119.2630 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.076 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.103000 E-17 cm3/molecule-sec
Half-Life = 0.545 Days (at 7E11 mol/cm3)
Half-Life = 13.078 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 : 6.785E+006
Log Koc: 6.832
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 = 2.820 (BCF = 661.1)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 3.51E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.595E+013 hours (1.498E+012 days)
Half-Life from Model Lake : 3.922E+014 hours (1.634E+013 days)
Removal In Wastewater Treatment:
Total removal: 59.66 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.11 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 3.41e-006 1.85 1000
Water 7.52 1.44e+003 1000
Soil 83.8 2.88e+003 1000
Sediment 8.72 1.3e+004 0
Persistence Time: 3.13e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 9, 0, 0, 0, 0, 13, 7, 6, 4, 12, 2, 2, 1, 2, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 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 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
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