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1 hit(s) found in 0.07 seconds
Search term: NQQWHBIUXJLUEQ-UHFFFAOYAN
Found by InChIKey (full match)
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ChemSpider ID: |
2075800
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Empirical Formula: |
C23H23FN2O2S
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Molecular Weight: |
410.5043
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Nominal Mass: |
410
Da
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Average Mass: |
410.5043
Da
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Monoisotopic Mass: |
410.146426
Da
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Systematic Name: |
4-fluoro-N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl]benzenesulfonamide
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SMILES: |
Fc1ccc(cc1)S(=O)(=O)Nc2ccccc2CC4c3c(cccc3)CCN4C
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InChI: |
InChI=1/C23H23FN2O2S/c1-26-15-14-17-6-2-4-8-21(17)23(26)16-18-7-3-5-9-22(18)25-29(27,28)20-12-10-19(24)11-13-20/h2-13,23,25H,14-16H2,1H3
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InChIKey: |
NQQWHBIUXJLUEQ-UHFFFAOYAN
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Std. InChI: |
InChI=1S/C23H23FN2O2S/c1-26-15-14-17-6-2-4-8-21(17)23(26)16-18-7-3-5-9-22(18)25-29(27,28)20-12-10-19(24)11-13-20/h2-13,23,25H,14-16H2,1H3
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Std. InChIKey: |
NQQWHBIUXJLUEQ-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
4-fluoro-N-{2-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenyl}benzenesulfonamide
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ACD/LogP: |
4.83
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
2.13
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ACD/LogD (pH 7.4): |
3.74
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ACD/BCF (pH 5.5): |
5.54
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ACD/BCF (pH 7.4): |
226.19
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ACD/KOC (pH 5.5): |
20.29
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ACD/KOC (pH 7.4): |
829.13
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#H bond acceptors: |
4
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#H bond donors: |
1
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
49
Å2
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Index of Refraction: |
1.631
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Molar Refractivity: |
113.71
cm3
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Molar Volume: |
318.9
cm3
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Polarizability: |
45.08
10-24cm3
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Surface Tension: |
52.4
dyne/cm
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Density: |
1.287
g/cm3
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Flash Point: |
284.2
°C
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Enthalpy of Vaporization: |
82.53
kJ/mol
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Boiling Point: |
546.3
°C at 760 mmHg
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Vapour Pressure: |
5.47E-12
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 530.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.11E-011 (Modified Grain method)
Subcooled liquid VP: 4.57E-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): 1.675
log Kow used: 4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.053174 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.76E-012 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.003E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.92 (KowWin est)
Log Kaw used: -9.499 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.419
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3538
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4806 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8439 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5790
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7940
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): 6.09E-007 Pa (4.57E-009 mm Hg)
Log Koa (Koawin est ): 14.419
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.92
Octanol/air (Koa) model: 64.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 160.7616 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.798 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9.651E+005
Log Koc: 5.985
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 = 3.091 (BCF = 1234)
log Kow used: 4.92 (estimated)
Volatilization from Water:
Henry LC: 7.76E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.529E+008 hours (6.369E+006 days)
Half-Life from Model Lake : 1.668E+009 hours (6.949E+007 days)
Removal In Wastewater Treatment:
Total removal: 75.01 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 74.35 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 0.00263 1.6 1000
Water 3.35 4.32e+003 1000
Soil 83 8.64e+003 1000
Sediment 13.6 3.89e+004 0
Persistence Time: 8.18e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 1, 6, 0, 0, 0, 4, 12, 6, 1, 18, 0, 0, 1, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.97 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.80 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.20 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.06 |
| 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 |
| 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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