|
1 hit(s) found in 0.17 seconds
Search term: XHXCYAANRJZAAZ-UHFFFAOYAT
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
4035229
|
|
Empirical Formula: |
C26H31N3O2S2
|
|
Molecular Weight: |
481.6732
|
|
Nominal Mass: |
481
Da
|
|
Average Mass: |
481.6732
Da
|
|
Monoisotopic Mass: |
481.185767
Da
|
|
|
|
Systematic Name: |
3-(2,5-dimethylphenyl)-2-[2-(2-methyl-1-piperidyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydrobenzothiopheno[3,2-e]pyrimidin-4-one
|
|
SMILES: |
O=C2c4c5c(sc4/N=C(/SCC(=O)N1C(C)CCCC1)N2c3cc(ccc3C)C)CCCC5
|
|
InChI: |
InChI=1/C26H31N3O2S2/c1-16-11-12-17(2)20(14-16)29-25(31)23-19-9-4-5-10-21(19)33-24(23)27-26(29)32-15-22(30)28-13-7-6-8-18(28)3/h11-12,14,18H,4-10,13,15H2,1-3H3
|
|
InChIKey: |
XHXCYAANRJZAAZ-UHFFFAOYAT
|
|
Std. InChI: |
InChI=1S/C26H31N3O2S2/c1-16-11-12-17(2)20(14-16)29-25(31)23-19-9-4-5-10-21(19)33-24(23)27-26(29)32-15-22(30)28-13-7-6-8-18(28)3/h11-12,14,18H,4-10,13,15H2,1-3H3
|
|
Std. InChIKey: |
XHXCYAANRJZAAZ-UHFFFAOYSA-N
|
|
ACD/LogP: |
6.69
|
# of Rule of 5 Violations: |
1
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
|
ACD/BCF (pH 7.4): |
|
|
ACD/KOC (pH 5.5): |
|
ACD/KOC (pH 7.4): |
|
|
#H bond acceptors: |
5
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
4
|
Polar Surface Area: |
106.52
Å2
|
|
Index of Refraction: |
1.699
|
Molar Refractivity: |
137.36
cm3
|
|
Molar Volume: |
355.4
cm3
|
Polarizability: |
54.45
10-24cm3
|
|
Surface Tension: |
53.2
dyne/cm
|
Density: |
1.35
g/cm3
|
|
Flash Point: |
376
°C
|
Enthalpy of Vaporization: |
102.22
kJ/mol
|
|
Boiling Point: |
698.1
°C at 760 mmHg
|
Vapour Pressure: |
2.45E-19
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 658.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 286.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.58E-015 (Modified Grain method)
Subcooled liquid VP: 2.07E-012 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): 0.0009441
log Kow used: 7.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.034015 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.00E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.732E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.02 (KowWin est)
Log Kaw used: -12.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1572
Biowin2 (Non-Linear Model) : 0.9794
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7269 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2895 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2908
Biowin6 (MITI Non-Linear Model): 0.0008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3073
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): 2.76E-010 Pa (2.07E-012 mm Hg)
Log Koa (Koawin est ): 19.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E+004
Octanol/air (Koa) model: 3.14E+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 = 102.7512 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.249 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 : 8.625E+005
Log Koc: 5.936
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 = 4.779 (BCF = 6.016e+004)
log Kow used: 7.02 (estimated)
Volatilization from Water:
Henry LC: 2E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.425E+010 hours (2.677E+009 days)
Half-Life from Model Lake : 7.009E+011 hours (2.92E+010 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 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 0.00614 2.5 1000
Water 0.76 4.32e+003 1000
Soil 46.1 8.64e+003 1000
Sediment 53.1 3.89e+004 0
Persistence Time: 1.2e+004 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 28, 3, 0, 1, 15, 3, 1, 0, 0, 0, 2, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.14 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.05 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 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 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
|
|