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1 hit(s) found in 0.04 seconds
Search term: ZBCTXMYSPXEDKT
Found by InChIKey (skeleton match)
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ChemSpider ID: |
2101332
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Empirical Formula: |
C12H11F3N2O3S2
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Molecular Weight: |
352.3525
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Nominal Mass: |
352
Da
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Average Mass: |
352.3525
Da
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Monoisotopic Mass: |
352.016317
Da
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Systematic Name: |
3-(5-pyrrolidin-1-ylsulfonyl-2-thienyl)-5-(trifluoromethyl)isoxazole
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SMILES: |
O=S(=O)(c2sc(c1noc(c1)C(F)(F)F)cc2)N3CCCC3
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InChI: |
InChI=1/C12H11F3N2O3S2/c13-12(14,15)10-7-8(16-20-10)9-3-4-11(21-9)22(18,19)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2
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InChIKey: |
ZBCTXMYSPXEDKT-UHFFFAOYAJ
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Std. InChI: |
InChI=1S/C12H11F3N2O3S2/c13-12(14,15)10-7-8(16-20-10)9-3-4-11(21-9)22(18,19)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2
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Std. InChIKey: |
ZBCTXMYSPXEDKT-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
3-[5-(tetrahydro-1H-pyrrol-1-ylsulfonyl)-2-thienyl]-5-(trifluoromethyl)isoxazole
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 428.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 179.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.08E-008 (Modified Grain method)
Subcooled liquid VP: 1.64E-006 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): 30.48
log Kow used: 2.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.547 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.04E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.206E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.69 (KowWin est)
Log Kaw used: -6.607 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.297
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0594
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9076 (months )
Biowin4 (Primary Survey Model) : 3.0650 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1804
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0697
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): 0.000219 Pa (1.64E-006 mm Hg)
Log Koa (Koawin est ): 9.297
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0137
Octanol/air (Koa) model: 0.000486
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.331
Mackay model : 0.523
Octanol/air (Koa) model: 0.0375
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.4162 E-12 cm3/molecule-sec
Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.993 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.427 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8.751E+004
Log Koc: 4.942
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 = 1.368 (BCF = 23.35)
log Kow used: 2.69 (estimated)
Volatilization from Water:
Henry LC: 6.04E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.82E+005 hours (7582 days)
Half-Life from Model Lake : 1.985E+006 hours (8.271E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.77 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.66 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 0.045 12 1000
Water 13.5 1.44e+003 1000
Soil 86.3 2.88e+003 1000
Sediment 0.169 1.3e+004 0
Persistence Time: 2.28e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 0, 7, 0, 0, 0, 0, 11, 0, 2, 15, 0, 0, 0, 0, 9, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.99 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.95 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.89 |
| Serine Proteases | Thrombin | 1ba8 | 0.77 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.40 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.11 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.08 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.05 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.05 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.05 |
| Serine Proteases | Trypsin | 1bju | 0.04 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.03 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.02 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.02 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.00 |
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