|
1 hit(s) found in 0.51 seconds
Search term: RXLXZNLIFIWIAC
Found by InChIKey (skeleton match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
3676405
|
|
Empirical Formula: |
C21H29F3N2O3S
|
|
Molecular Weight: |
446.5268
|
|
Nominal Mass: |
446
Da
|
|
Average Mass: |
446.5268
Da
|
|
Monoisotopic Mass: |
446.185097
Da
|
|
|
|
Systematic Name: |
3-(trifluoromethyl)-1-({1-[(2,4,6-trimethylphenyl)sulfonyl]piperidin-3-yl}carbonyl)piperidine
|
|
SMILES: |
O=S(=O)(c1c(cc(cc1C)C)C)N3CC(C(=O)N2CCCC(C(F)(F)F)C2)CCC3
Copy
|
|
InChI: |
InChI=1/C21H29F3N2O3S/c1-14-10-15(2)19(16(3)11-14)30(28,29)26-9-4-6-17(12-26)20(27)25-8-5-7-18(13-25)21(22,23)24/h10-11,17-18H,4-9,12-13H2,1-3H3
Copy
|
|
InChIKey: |
RXLXZNLIFIWIAC-UHFFFAOYAL
|
|
Std. InChI: |
InChI=1S/C21H29F3N2O3S/c1-14-10-15(2)19(16(3)11-14)30(28,29)26-9-4-6-17(12-26)20(27)25-8-5-7-18(13-25)21(22,23)24/h10-11,17-18H,4-9,12-13H2,1-3H3
Copy
|
|
Std. InChIKey: |
RXLXZNLIFIWIAC-UHFFFAOYSA-N
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 513.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.09E-010 (Modified Grain method)
Subcooled liquid VP: 1.28E-008 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): 0.1123
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2291 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.23E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.703E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -9.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.890
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3887
Biowin2 (Non-Linear Model) : 0.0102
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4207 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9289 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1140
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9192
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): 1.71E-006 Pa (1.28E-008 mm Hg)
Log Koa (Koawin est ): 13.890
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76
Octanol/air (Koa) model: 19.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.9346 E-12 cm3/molecule-sec
Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.760 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.462E+005
Log Koc: 5.810
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 = 3.037 (BCF = 1089)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 2.23E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.548E+007 hours (2.312E+006 days)
Half-Life from Model Lake : 6.052E+008 hours (2.522E+007 days)
Removal In Wastewater Treatment:
Total removal: 72.39 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.75 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 0.00296 3.52 1000
Water 3.31 4.32e+003 1000
Soil 85.2 8.64e+003 1000
Sediment 11.5 3.89e+004 0
Persistence Time: 8.53e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 6, 0, 0, 0, 27, 2, 0, 1, 6, 2, 1, 1, 0, 9, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.92 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.41 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.38 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.29 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.04 |
| Serine Proteases | Thrombin | 1ba8 | 0.04 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.02 |
| Serine Proteases | Trypsin | 1bju | 0.02 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.02 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 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 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 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 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
|
|