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1 hit(s) found in 0.11 seconds
Search term: NEAZMARKCJKUMF-UHFFFAOYAQ
Found by InChIKey (full match)
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ChemSpider ID: |
1724
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Empirical Formula: |
C21H28N2O3
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Molecular Weight: |
356.4586
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Nominal Mass: |
356
Da
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Average Mass: |
356.4586
Da
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Monoisotopic Mass: |
356.209993
Da
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Systematic Name: |
3-methyl-5-[7-[4-(4-methyl-4,5-dihydrooxazol-2-yl)phenoxy]heptyl]isoxazole
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SMILES: |
N\1=C(\OCC/1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3
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InChI: |
InChI=1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3
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InChIKey: |
NEAZMARKCJKUMF-UHFFFAOYAQ
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Std. InChI: |
InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3
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Std. InChIKey: |
NEAZMARKCJKUMF-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
5-(7-(4-(4,5-Dihydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
Isoxazole, 5-(7-(4-(4,5-dihydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
3-methyl-5-{7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-1,2-oxazole
3-Methyl-5-{7-[4-(4-methyl-4,5-dihydro-oxazol-2-yl)-phenoxy]-heptyl}-isoxazole
5-(7-(5-Hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole
98034-32-3
[RN]
isoxazole, 5-[7-[4-(4,5-dihydro-4-methyl-2-oxazolyl)phenoxy]heptyl]-3-methyl-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
5.41
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# of Rule of 5 Violations: |
1
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ACD/LogD (pH 5.5): |
5.22
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ACD/LogD (pH 7.4): |
5.41
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ACD/BCF (pH 5.5): |
4923.01
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ACD/BCF (pH 7.4): |
7583.58
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ACD/KOC (pH 5.5): |
13499.04
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ACD/KOC (pH 7.4): |
20794.38
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#H bond acceptors: |
5
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#H bond donors: |
0
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
56.85
Å2
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Index of Refraction: |
1.564
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Molar Refractivity: |
101.58
cm3
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Molar Volume: |
312.1
cm3
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Polarizability: |
40.27
10-24cm3
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Surface Tension: |
39.5
dyne/cm
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Density: |
1.14
g/cm3
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Flash Point: |
271.6
°C
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Enthalpy of Vaporization: |
76.96
kJ/mol
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Boiling Point: |
525.5
°C at 760 mmHg
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Vapour Pressure: |
1.3E-10
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 445.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.27E-008 (Modified Grain method)
Subcooled liquid VP: 6.31E-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): 0.01278
log Kow used: 6.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.010358 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.15E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.661E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.61 (KowWin est)
Log Kaw used: -7.477 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8191
Biowin2 (Non-Linear Model) : 0.7940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2036 (months )
Biowin4 (Primary Survey Model) : 3.2735 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2028
Biowin6 (MITI Non-Linear Model): 0.0495
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0392
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): 8.41E-005 Pa (6.31E-007 mm Hg)
Log Koa (Koawin est ): 14.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0357
Octanol/air (Koa) model: 30
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.563
Mackay model : 0.74
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.7924 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.148 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.956E+005
Log Koc: 5.471
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 = 2.891 (BCF = 778.1)
log Kow used: 6.61 (estimated)
Volatilization from Water:
Henry LC: 8.15E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.356E+006 hours (5.651E+004 days)
Half-Life from Model Lake : 1.48E+007 hours (6.165E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.57 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.79 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 0.00421 2.3 1000
Water 1.56 1.44e+003 1000
Soil 42.2 2.88e+003 1000
Sediment 56.2 1.3e+004 0
Persistence Time: 5.59e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 3, 2, 0, 0, 0, 18, 5, 3, 2, 13, 1, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 | 0.01 |
| 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 | RXRa, retinoic X receptor R | 1mvc | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
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