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1 hit(s) found in 0.09 seconds
Search term: JQXFNXRVFHMHLI-HAHDFKILBI
Found by InChIKey (full match)
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ChemSpider ID: |
3673119
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Empirical Formula: |
C18H15ClN4O2
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Molecular Weight: |
354.7903
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Nominal Mass: |
354
Da
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Average Mass: |
354.7903
Da
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Monoisotopic Mass: |
354.088353
Da
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Systematic Name: |
3-(2-chlorophenyl)-8-ethyl-7-imino-5-methyl-4,6-dioxabicyclo[3.2.1]octane-1,2,2-tricarbonitrile
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SMILES: |
Clc1ccccc1C3OC2(OC(=[N@H])C(C#N)(C2CC)C3(C#N)C#N)C
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InChI: |
InChI=1/C18H15ClN4O2/c1-3-13-16(2)24-14(11-6-4-5-7-12(11)19)17(8-20,9-21)18(13,10-22)15(23)25-16/h4-7,13-14,23H,3H2,1-2H3/b23-15-
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InChIKey: |
JQXFNXRVFHMHLI-HAHDFKILBI
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Std. InChI: |
InChI=1S/C18H15ClN4O2/c1-3-13-16(2)24-14(11-6-4-5-7-12(11)19)17(8-20,9-21)18(13,10-22)15(23)25-16/h4-7,13-14,23H,3H2,1-2H3/b23-15-
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Std. InChIKey: |
JQXFNXRVFHMHLI-HAHDFKILSA-N
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ACD/LogP: |
3.90
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
3.88
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ACD/LogD (pH 7.4): |
3.9
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ACD/BCF (pH 5.5): |
519.34
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ACD/BCF (pH 7.4): |
540.57
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ACD/KOC (pH 5.5): |
3022.12
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ACD/KOC (pH 7.4): |
3145.67
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#H bond acceptors: |
6
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#H bond donors: |
1
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
102.19
Å2
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Index of Refraction: |
1.642
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Molar Refractivity: |
94.11
cm3
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Molar Volume: |
260.5
cm3
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Polarizability: |
37.31
10-24cm3
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Surface Tension: |
55.2
dyne/cm
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Density: |
1.36
g/cm3
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Flash Point: |
290.5
°C
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Enthalpy of Vaporization: |
83.84
kJ/mol
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Boiling Point: |
556.8
°C at 760 mmHg
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Vapour Pressure: |
1.97E-12
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 527.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 225.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.98E-011 (Modified Grain method)
Subcooled liquid VP: 5.59E-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): 0.3316
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.862 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Allylic/Vinyl Nitriles
Esters (imidic)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.68E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.603E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -16.450 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.110
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4181
Biowin2 (Non-Linear Model) : 0.7838
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3163 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5048 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1679
Biowin6 (MITI Non-Linear Model): 0.0063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2685
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): 7.45E-007 Pa (5.59E-009 mm Hg)
Log Koa (Koawin est ): 21.110
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03
Octanol/air (Koa) model: 3.16E+008
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 = 24.5730 E-12 cm3/molecule-sec
Half-Life = 0.435 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.223 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 4792
Log Koc: 3.681
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 = 2.886 (BCF = 769.5)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 8.68E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.271E+015 hours (5.294E+013 days)
Half-Life from Model Lake : 1.386E+016 hours (5.775E+014 days)
Removal In Wastewater Treatment:
Total removal: 64.10 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.52 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 3.19e-010 10.4 1000
Water 3.4 4.32e+003 1000
Soil 89 8.64e+003 1000
Sediment 7.57 3.89e+004 0
Persistence Time: 8.8e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 6, 1, 0, 0, 0, 9, 4, 1, 6, 6, 2, 1, 0, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.29 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.16 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| 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 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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