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1 hit(s) found in 0.10 seconds
Search term: YERGXXGJMFGPGJ-UHFFFAOYAS
Found by InChIKey (full match)
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ChemSpider ID: |
2825960
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Empirical Formula: |
C21H23BrN2O3
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Molecular Weight: |
431.3229
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Nominal Mass: |
430
Da
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Average Mass: |
431.3229
Da
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Monoisotopic Mass: |
430.089198
Da
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Systematic Name: |
4-(3-bromo-4,5-dimethoxy-phenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
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SMILES: |
Brc1c(OC)c(OC)cc(c1)C3C=2C(=O)CC(CC=2N\C(=C3\C#N)C)(C)C
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InChI: |
InChI=1/C21H23BrN2O3/c1-11-13(10-23)18(12-6-14(22)20(27-5)17(7-12)26-4)19-15(24-11)8-21(2,3)9-16(19)25/h6-7,18,24H,8-9H2,1-5H3
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InChIKey: |
YERGXXGJMFGPGJ-UHFFFAOYAS
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Std. InChI: |
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Std. InChIKey: |
-
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ACD/LogP: |
3.25
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
3.25
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ACD/LogD (pH 7.4): |
3.25
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ACD/BCF (pH 5.5): |
173.97
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ACD/BCF (pH 7.4): |
173.97
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ACD/KOC (pH 5.5): |
1397.48
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ACD/KOC (pH 7.4): |
1397.48
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#H bond acceptors: |
5
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#H bond donors: |
1
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#Freely Rotating Bonds: |
3
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Polar Surface Area: |
62.56
Å2
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Index of Refraction: |
1.605
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Molar Refractivity: |
105.91
cm3
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Molar Volume: |
307.2
cm3
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Polarizability: |
41.98
10-24cm3
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Surface Tension: |
53.5
dyne/cm
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Density: |
1.4
g/cm3
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Flash Point: |
277.7
°C
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Enthalpy of Vaporization: |
81.2
kJ/mol
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Boiling Point: |
535.5
°C at 760 mmHg
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Vapour Pressure: |
1.53E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 526.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.31E-011 (Modified Grain method)
Subcooled liquid VP: 5.96E-009 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): 8.626
log Kow used: 3.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.658 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Allylic/Vinyl Nitriles
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.12E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.836E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.63 (KowWin est)
Log Kaw used: -12.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.969
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0341
Biowin2 (Non-Linear Model) : 0.9793
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6264 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9600 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3247
Biowin6 (MITI Non-Linear Model): 0.0286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2668
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): 7.95E-007 Pa (5.96E-009 mm Hg)
Log Koa (Koawin est ): 15.969
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.78
Octanol/air (Koa) model: 2.29E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 166.8207 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.769 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.763437 E-17 cm3/molecule-sec
Half-Life = 0.148 Days (at 7E11 mol/cm3)
Half-Life = 3.543 Hrs
Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7605
Log Koc: 3.881
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 = 2.093 (BCF = 123.9)
log Kow used: 3.63 (estimated)
Volatilization from Water:
Henry LC: 1.12E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.086E+011 hours (4.524E+009 days)
Half-Life from Model Lake : 1.184E+012 hours (4.935E+010 days)
Removal In Wastewater Treatment:
Total removal: 16.34 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.13 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 4.37e-006 1.07 1000
Water 4.54 4.32e+003 1000
Soil 94.7 8.64e+003 1000
Sediment 0.711 3.89e+004 0
Persistence Time: 7.75e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 6, 0, 0, 0, 0, 14, 2, 6, 2, 9, 0, 1, 1, 2, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
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