|
1 hit(s) found in 0.09 seconds
Search term: FNRXUEYLFZLOEZ-LGGPCSOHBG
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
391307
|
|
Empirical Formula: |
C17H23NO3
|
|
Molecular Weight: |
289.3694
|
|
Nominal Mass: |
289
Da
|
|
Average Mass: |
289.3694
Da
|
|
Monoisotopic Mass: |
289.167794
Da
|
|
|
|
Systematic Name: |
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2R)-2-hydroxy-3-phenyl-propanoate
|
|
SMILES: |
O=C(OC2CC1N(C)C(CC1)C2)[C@H](O)Cc3ccccc3
|
|
InChI: |
InChI=1/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
|
|
InChIKey: |
FNRXUEYLFZLOEZ-LGGPCSOHBG
|
|
Std. InChI: |
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)11-15(10-13)21-17(20)16(19)9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1
|
|
Std. InChIKey: |
FNRXUEYLFZLOEZ-LGGPCSOHSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
21956-47-8
[RN]
Littorine
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
1.65
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
|
ACD/BCF (pH 7.4): |
|
|
ACD/KOC (pH 5.5): |
|
ACD/KOC (pH 7.4): |
|
|
#H bond acceptors: |
4
|
#H bond donors: |
1
|
|
#Freely Rotating Bonds: |
6
|
Polar Surface Area: |
38.77
Å2
|
|
Index of Refraction: |
1.58
|
Molar Refractivity: |
80.78
cm3
|
|
Molar Volume: |
242.4
cm3
|
Polarizability: |
32.02
10-24cm3
|
|
Surface Tension: |
50.4
dyne/cm
|
Density: |
1.19
g/cm3
|
|
Flash Point: |
207
°C
|
Enthalpy of Vaporization: |
70.87
kJ/mol
|
|
Boiling Point: |
418.6
°C at 760 mmHg
|
Vapour Pressure: |
9.35E-08
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 389.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.62E-008 (Modified Grain method)
Subcooled liquid VP: 3.81E-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): 3384
log Kow used: 1.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5228.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.17E-009 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.948E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (KowWin est)
Log Kaw used: -7.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.230
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9202
Biowin2 (Non-Linear Model) : 0.9859
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5522 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4370 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3227
Biowin6 (MITI Non-Linear Model): 0.0941
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9220
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): 5.08E-005 Pa (3.81E-007 mm Hg)
Log Koa (Koawin est ): 9.230
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0591
Octanol/air (Koa) model: 0.000417
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.681
Mackay model : 0.825
Octanol/air (Koa) model: 0.0323
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.2571 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.130 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.753 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 644.9
Log Koc: 2.809
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.371E-001 L/mol-sec
Kb Half-Life at pH 8: 58.517 days
Kb Half-Life at pH 7: 1.602 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.119 (BCF = 1.315)
log Kow used: 1.91 (estimated)
Volatilization from Water:
Henry LC: 1.17E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.513E+005 hours (3.547E+004 days)
Half-Life from Model Lake : 9.287E+006 hours (3.869E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.0337 4.26 1000
Water 25.8 900 1000
Soil 74.1 1.8e+003 1000
Sediment 0.0899 8.1e+003 0
Persistence Time: 1.25e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 1, 2, 10, 5, 7, 0, 6, 2, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 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 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
|
|