|
1 hit(s) found in 0.05 seconds
Search term: LKJJMQAVXOUHKX-BZZOAKBMBV
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
3299979
|
|
Empirical Formula: |
C23H26ClN3O3S2
|
|
Molecular Weight: |
492.0538
|
|
Nominal Mass: |
491
Da
|
|
Average Mass: |
492.0538
Da
|
|
Monoisotopic Mass: |
491.110409
Da
|
|
|
|
Systematic Name: |
(NZ)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-4-[(3-methyl-1-piperidyl)sulfonyl]benzamide
|
|
SMILES: |
O=S(=O)(N1CCCC(C)C1)c2ccc(cc2)C(=O)/N=C4\Sc3c(Cl)ccc(c3N4CC)C
|
|
InChI: |
InChI=1/C23H26ClN3O3S2/c1-4-27-20-16(3)7-12-19(24)21(20)31-23(27)25-22(28)17-8-10-18(11-9-17)32(29,30)26-13-5-6-15(2)14-26/h7-12,15H,4-6,13-14H2,1-3H3/b25-23-
|
|
InChIKey: |
LKJJMQAVXOUHKX-BZZOAKBMBV
|
|
Std. InChI: |
InChI=1S/C23H26ClN3O3S2/c1-4-27-20-16(3)7-12-19(24)21(20)31-23(27)25-22(28)17-8-10-18(11-9-17)32(29,30)26-13-5-6-15(2)14-26/h7-12,15H,4-6,13-14H2,1-3H3/b25-23-
|
|
Std. InChIKey: |
LKJJMQAVXOUHKX-BZZOAKBMSA-N
|
|
ACD/LogP: |
6.16
|
# of Rule of 5 Violations: |
1
|
|
ACD/LogD (pH 5.5): |
6.16
|
ACD/LogD (pH 7.4): |
6.16
|
|
ACD/BCF (pH 5.5): |
28285.84
|
ACD/BCF (pH 7.4): |
28285.84
|
|
ACD/KOC (pH 5.5): |
53458.63
|
ACD/KOC (pH 7.4): |
53458.63
|
|
#H bond acceptors: |
6
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
5
|
Polar Surface Area: |
103.73
Å2
|
|
Index of Refraction: |
1.668
|
Molar Refractivity: |
131.77
cm3
|
|
Molar Volume: |
353.5
cm3
|
Polarizability: |
52.24
10-24cm3
|
|
Surface Tension: |
52.9
dyne/cm
|
Density: |
1.39
g/cm3
|
|
Flash Point: |
341.5
°C
|
Enthalpy of Vaporization: |
94.63
kJ/mol
|
|
Boiling Point: |
641
°C at 760 mmHg
|
Vapour Pressure: |
2.51E-16
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 625.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 271.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.13E-014 (Modified Grain method)
Subcooled liquid VP: 1.6E-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): 0.0004771
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.025675 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.97E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.247E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -12.436 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3855
Biowin2 (Non-Linear Model) : 0.0044
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8303 (months )
Biowin4 (Primary Survey Model) : 2.9040 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5132
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0843
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): 2.13E-009 Pa (1.6E-011 mm Hg)
Log Koa (Koawin est ): 18.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E+003
Octanol/air (Koa) model: 7.69E+005
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 = 114.2835 E-12 cm3/molecule-sec
Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.123 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 3.475E+006
Log Koc: 6.541
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 = 3.967 (BCF = 9271)
log Kow used: 6.06 (estimated)
Volatilization from Water:
Henry LC: 8.97E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.448E+011 hours (6.033E+009 days)
Half-Life from Model Lake : 1.579E+012 hours (6.581E+010 days)
Removal In Wastewater Treatment:
Total removal: 92.39 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.62 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 0.00221 2.25 1000
Water 2.31 1.44e+003 1000
Soil 48.3 2.88e+003 1000
Sediment 49.3 1.3e+004 0
Persistence Time: 5.16e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 6, 0, 0, 0, 20, 6, 0, 2, 15, 2, 1, 1, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.51 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.11 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.02 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 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 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 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 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
|
|