|
1 hit(s) found in 0.06 seconds
Search term: QUNZXBXIXOIUFP-FKQDBXSBBV
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
4576577
|
|
Empirical Formula: |
C23H32N2O4
|
|
Molecular Weight: |
400.5112
|
|
Nominal Mass: |
400
Da
|
|
Average Mass: |
400.5112
Da
|
|
Monoisotopic Mass: |
400.236208
Da
|
|
|
|
Systematic Name: |
(5alpha,6alpha)-17-methyl-3-(2-morpholin-4-ylethoxy)-4,5-epoxymorphinan-6-ol
|
|
SMILES: |
O(c5ccc4c1c5O[C@H]3[C@@H](O)CC[C@H]2[C@H](N(C)CC[C@@]123)C4)CCN6CCOCC6
Copy
|
|
InChI: |
InChI=1/C23H32N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2,5,16-18,22,26H,3-4,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
Copy
|
|
InChIKey: |
QUNZXBXIXOIUFP-FKQDBXSBBV
|
|
Std. InChI: |
InChI=1S/C23H32N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2,5,16-18,22,26H,3-4,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
Copy
|
|
Std. InChIKey: |
QUNZXBXIXOIUFP-FKQDBXSBSA-N
|
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
17162-21-9
[RN]
4,5-alpha-Epoxy-17-methyl-3-(2-morpholinoethoxy)morphinan-6-alpha-ol
4-27-00-02194 (Beilstein Handbook Reference)
[Beilstein]
Dihydromorpholylethylmorphine
Morphinan-6-alpha-ol, 4,5-alpha-epoxy-17-methyl-3-(2-morpholinoethoxy)-
Edit
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) = 0.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 499.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-012 (Modified Grain method)
Subcooled liquid VP: 2E-010 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): 6396
log Kow used: 0.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3449.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.88E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.689E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (KowWin est)
Log Kaw used: -16.800 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.600
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0923
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5526 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7459 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2392
Biowin6 (MITI Non-Linear Model): 0.0121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5589
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): 2.67E-008 Pa (2E-010 mm Hg)
Log Koa (Koawin est ): 17.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 112
Octanol/air (Koa) model: 9.77E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 369.7919 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.826 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2233
Log Koc: 3.349
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 = 0.500 (BCF = 3.162)
log Kow used: 0.80 (estimated)
Volatilization from Water:
Henry LC: 3.88E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.02E+015 hours (1.258E+014 days)
Half-Life from Model Lake : 3.294E+016 hours (1.373E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 2.01e-008 0.694 1000
Water 49.4 4.32e+003 1000
Soil 50.5 8.64e+003 1000
Sediment 0.104 3.89e+004 0
Persistence Time: 1.63e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 1, 2, 15, 2, 14, 0, 6, 0, 0, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.08 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Kinases | TK, thymidine kinase | 1kim | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.01 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| 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 |
| 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 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
|
|