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1 hit(s) found in 0.09 seconds
Search term: PZLUPOWTQMWIMG-UHFFFAOYAM
Found by InChIKey (full match)
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ChemSpider ID: |
3666439
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Empirical Formula: |
C27H27N3O2S2
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Molecular Weight: |
489.6522
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Nominal Mass: |
489
Da
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Average Mass: |
489.6522
Da
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Monoisotopic Mass: |
489.154467
Da
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Systematic Name: |
3-cyclopentyl-5-[[3-(4-isopropoxyphenyl)-1-phenyl-pyrazol-4-yl]methylene]-2-thioxo-thiazolidin-4-one
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SMILES: |
S=C1SC(C(=O)N1C2CCCC2)=Cc4cn(nc4c3ccc(OC(C)C)cc3)c5ccccc5
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InChI: |
InChI=1/C27H27N3O2S2/c1-18(2)32-23-14-12-19(13-15-23)25-20(17-29(28-25)21-8-4-3-5-9-21)16-24-26(31)30(27(33)34-24)22-10-6-7-11-22/h3-5,8-9,12-18,22H,6-7,10-11H2,1-2H3
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InChIKey: |
PZLUPOWTQMWIMG-UHFFFAOYAM
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Std. InChI: |
InChI=1S/C27H27N3O2S2/c1-18(2)32-23-14-12-19(13-15-23)25-20(17-29(28-25)21-8-4-3-5-9-21)16-24-26(31)30(27(33)34-24)22-10-6-7-11-22/h3-5,8-9,12-18,22H,6-7,10-11H2,1-2H3
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Std. InChIKey: |
PZLUPOWTQMWIMG-UHFFFAOYSA-N
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ACD/LogP: |
6.11
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
6.11
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ACD/LogD (pH 7.4): |
6.11
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ACD/BCF (pH 5.5): |
26038.33
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ACD/BCF (pH 7.4): |
26038.33
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ACD/KOC (pH 5.5): |
50382.65
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ACD/KOC (pH 7.4): |
50382.65
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#H bond acceptors: |
5
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#H bond donors: |
0
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#Freely Rotating Bonds: |
6
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Polar Surface Area: |
104.75
Å2
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Index of Refraction: |
1.681
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Molar Refractivity: |
142.21
cm3
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Molar Volume: |
375.7
cm3
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Polarizability: |
56.37
10-24cm3
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Surface Tension: |
49.9
dyne/cm
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Density: |
1.3
g/cm3
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Flash Point: |
348.7
°C
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Enthalpy of Vaporization: |
96.2
kJ/mol
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Boiling Point: |
653
°C at 760 mmHg
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Vapour Pressure: |
6.26E-17
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 706.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 308.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.46E-017 (Modified Grain method)
Subcooled liquid VP: 1.14E-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): 0.007434
log Kow used: 5.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13235 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiazolidinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.24E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.465E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.91 (KowWin est)
Log Kaw used: -14.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.205
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9846
Biowin2 (Non-Linear Model) : 0.9424
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0268 (months )
Biowin4 (Primary Survey Model) : 3.4287 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2929
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1290
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): 1.52E-011 Pa (1.14E-013 mm Hg)
Log Koa (Koawin est ): 20.205
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E+005
Octanol/air (Koa) model: 3.94E+007
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 = 113.5315 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.131 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 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 : 1.123E+005
Log Koc: 5.050
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 = 3.853 (BCF = 7132)
log Kow used: 5.91 (estimated)
Volatilization from Water:
Henry LC: 1.24E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.045E+013 hours (4.353E+011 days)
Half-Life from Model Lake : 1.14E+014 hours (4.749E+012 days)
Removal In Wastewater Treatment:
Total removal: 91.73 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.96 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 0.00489 1.93 1000
Water 2.77 1.44e+003 1000
Soil 49.2 2.88e+003 1000
Sediment 48 1.3e+004 0
Persistence Time: 4.7e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 15, 10, 1, 4, 22, 2, 0, 0, 1, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.50 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.05 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.04 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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