|
1 hit(s) found in 0.05 seconds
Search term: DNNXZZJUHJUABW-UHFFFAOYAB
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
3984882
|
|
Empirical Formula: |
C23H19N3O3S2
|
|
Molecular Weight: |
449.5453
|
|
Nominal Mass: |
449
Da
|
|
Average Mass: |
449.5453
Da
|
|
Monoisotopic Mass: |
449.086781
Da
|
|
|
|
Systematic Name: |
2-[[4-benzyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
|
|
SMILES: |
O=C(c2ccc1OCCOc1c2)CSc4nnc(c3sccc3)n4Cc5ccccc5
|
|
InChI: |
InChI=1/C23H19N3O3S2/c27-18(17-8-9-19-20(13-17)29-11-10-28-19)15-31-23-25-24-22(21-7-4-12-30-21)26(23)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2
|
|
InChIKey: |
DNNXZZJUHJUABW-UHFFFAOYAB
|
|
Std. InChI: |
InChI=1S/C23H19N3O3S2/c27-18(17-8-9-19-20(13-17)29-11-10-28-19)15-31-23-25-24-22(21-7-4-12-30-21)26(23)14-16-5-2-1-3-6-16/h1-9,12-13H,10-11,14-15H2
|
|
Std. InChIKey: |
DNNXZZJUHJUABW-UHFFFAOYSA-N
|
|
ACD/LogP: |
5.88
|
# of Rule of 5 Violations: |
1
|
|
ACD/LogD (pH 5.5): |
5.88
|
ACD/LogD (pH 7.4): |
5.88
|
|
ACD/BCF (pH 5.5): |
17405.13
|
ACD/BCF (pH 7.4): |
17405.57
|
|
ACD/KOC (pH 5.5): |
37762.5
|
ACD/KOC (pH 7.4): |
37763.45
|
|
#H bond acceptors: |
6
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
7
|
Polar Surface Area: |
119.78
Å2
|
|
Index of Refraction: |
1.712
|
Molar Refractivity: |
125.11
cm3
|
|
Molar Volume: |
319.4
cm3
|
Polarizability: |
49.6
10-24cm3
|
|
Surface Tension: |
58.8
dyne/cm
|
Density: |
1.4
g/cm3
|
|
Flash Point: |
380.6
°C
|
Enthalpy of Vaporization: |
103.25
kJ/mol
|
|
Boiling Point: |
705.7
°C at 760 mmHg
|
Vapour Pressure: |
9.16E-20
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 605.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-013 (Modified Grain method)
Subcooled liquid VP: 5.23E-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): 2.182
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7071 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.45E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.605E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -12.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.171
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0263
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1879 (months )
Biowin4 (Primary Survey Model) : 3.1623 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3871
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0575
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): 6.97E-009 Pa (5.23E-011 mm Hg)
Log Koa (Koawin est ): 16.171
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 430
Octanol/air (Koa) model: 3.64E+003
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 = 299.7747 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.690 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec
Half-Life = 0.221 Days (at 7E11 mol/cm3)
Half-Life = 5.305 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 : 5.656E+004
Log Koc: 4.752
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 = 1.858 (BCF = 72.14)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 3.45E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.598E+011 hours (1.499E+010 days)
Half-Life from Model Lake : 3.925E+012 hours (1.636E+011 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 0.000505 0.737 1000
Water 9.71 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 0.531 1.3e+004 0
Persistence Time: 2.74e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 8, 0, 0, 0, 0, 4, 11, 4, 1, 22, 0, 1, 1, 0, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.70 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.29 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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 | HIVPR, HIV protease | 1hpx | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
|
|