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1 hit(s) found in 0.07 seconds
Search term: MKXZASYAUGDDCJ-BPQIPLTHBH
Found by InChIKey (full match)
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ChemSpider ID: |
4514563
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Empirical Formula: |
C18H25NO
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Molecular Weight: |
271.3972
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Nominal Mass: |
271
Da
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Average Mass: |
271.3972
Da
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Monoisotopic Mass: |
271.193614
Da
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Systematic Name: |
(13alpha,14alpha)-3-methoxy-17-methylmorphinan
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SMILES: |
O(c1ccc3c(c1)[C@]24[C@@H]([C@H](N(CC2)C)C3)CCCC4)C
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InChI: |
InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18-/m1/s1
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InChIKey: |
MKXZASYAUGDDCJ-BPQIPLTHBH
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Std. InChI: |
InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15-,17+,18-/m1/s1
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Std. InChIKey: |
MKXZASYAUGDDCJ-BPQIPLTHSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BA 2666
BRN 0088549
D03742
HSDB 3056
Lopac-D-2531
NCGC00015333-01
Prestwick0_000359
Prestwick1_000359
SPBio_002378
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 348.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-005 (Modified Grain method)
Subcooled liquid VP: 0.00014 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): 155.2
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 138.47 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.47E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.129E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -3.848 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.448
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1182
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1238 (months )
Biowin4 (Primary Survey Model) : 3.0050 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0713
Biowin6 (MITI Non-Linear Model): 0.0129
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9712
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): 0.0187 Pa (0.00014 mm Hg)
Log Koa (Koawin est ): 7.448
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000161
Octanol/air (Koa) model: 6.89E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00577
Mackay model : 0.0127
Octanol/air (Koa) model: 0.000551
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 375.8308 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.491 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec
Half-Life = 0.221 Days (at 7E11 mol/cm3)
Half-Life = 5.302 Hrs
Fraction sorbed to airborne particulates (phi): 0.00923 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 8914
Log Koc: 3.950
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 = 2.069 (BCF = 117.2)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 3.47E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 279.7 hours (11.65 days)
Half-Life from Model Lake : 3189 hours (132.9 days)
Removal In Wastewater Treatment:
Total removal: 15.67 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.30 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0187 0.605 1000
Water 14.1 1.44e+003 1000
Soil 84.3 2.88e+003 1000
Sediment 1.56 1.3e+004 0
Persistence Time: 1.59e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 0, 0, 19, 3, 3, 0, 6, 0, 0, 1, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 | 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 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 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
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