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1 hit(s) found in 0.06 seconds
Search term: ZIBZOCZPQGGPLQ-UHFFFAOYAW
Found by InChIKey (full match)
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ChemSpider ID: |
3381534
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Empirical Formula: |
C18H19ClN2O2
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Molecular Weight: |
330.8087
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Nominal Mass: |
330
Da
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Average Mass: |
330.8087
Da
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Monoisotopic Mass: |
330.113506
Da
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Systematic Name: |
3-tert-butyl-1-(4-chlorobutanoyl)indeno[2,3-d]pyrazol-4-one
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SMILES: |
ClCCCC(=O)n3nc(c2C(=O)c1c(cccc1)c23)C(C)(C)C
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InChI: |
InChI=1/C18H19ClN2O2/c1-18(2,3)17-14-15(21(20-17)13(22)9-6-10-19)11-7-4-5-8-12(11)16(14)23/h4-5,7-8H,6,9-10H2,1-3H3
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InChIKey: |
ZIBZOCZPQGGPLQ-UHFFFAOYAW
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Std. InChI: |
InChI=1S/C18H19ClN2O2/c1-18(2,3)17-14-15(21(20-17)13(22)9-6-10-19)11-7-4-5-8-12(11)16(14)23/h4-5,7-8H,6,9-10H2,1-3H3
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Std. InChIKey: |
ZIBZOCZPQGGPLQ-UHFFFAOYSA-N
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ACD/LogP: |
4.57
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
4.57
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ACD/LogD (pH 7.4): |
4.57
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ACD/BCF (pH 5.5): |
1752.67
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ACD/BCF (pH 7.4): |
1752.67
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ACD/KOC (pH 5.5): |
7301.95
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ACD/KOC (pH 7.4): |
7301.95
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#H bond acceptors: |
4
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#H bond donors: |
0
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#Freely Rotating Bonds: |
4
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Polar Surface Area: |
51.96
Å2
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Index of Refraction: |
1.621
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Molar Refractivity: |
91.14
cm3
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Molar Volume: |
258.9
cm3
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Polarizability: |
36.13
10-24cm3
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Surface Tension: |
45.1
dyne/cm
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Density: |
1.27
g/cm3
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Flash Point: |
262.8
°C
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Enthalpy of Vaporization: |
78.17
kJ/mol
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Boiling Point: |
510.9
°C at 760 mmHg
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Vapour Pressure: |
1.49E-10
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 463.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.68E-009 (Modified Grain method)
Subcooled liquid VP: 2.28E-007 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): 0.02806
log Kow used: 5.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1071 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Benzyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.35E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.709E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.09 (KowWin est)
Log Kaw used: -7.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.953
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3016
Biowin2 (Non-Linear Model) : 0.0033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0603 (months )
Biowin4 (Primary Survey Model) : 3.0942 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0968
Biowin6 (MITI Non-Linear Model): 0.0099
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4472
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): 3.04E-005 Pa (2.28E-007 mm Hg)
Log Koa (Koawin est ): 12.953
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0987
Octanol/air (Koa) model: 2.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.781
Mackay model : 0.888
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.1992 E-12 cm3/molecule-sec
Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.042 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 964.5
Log Koc: 2.984
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 = 2.381 (BCF = 240.6)
log Kow used: 5.09 (estimated)
Volatilization from Water:
Henry LC: 3.35E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.179E+006 hours (1.325E+005 days)
Half-Life from Model Lake : 3.468E+007 hours (1.445E+006 days)
Removal In Wastewater Treatment:
Total removal: 80.36 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 79.67 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 0.00703 6.08 1000
Water 5.95 1.44e+003 1000
Soil 72 2.88e+003 1000
Sediment 22.1 1.3e+004 0
Persistence Time: 3.49e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 0, 0, 15, 4, 0, 0, 12, 2, 1, 0, 0, 3, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.05 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.01 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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