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ChemSpider ID: |
4514282
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Empirical Formula: |
C17H21NO3
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Molecular Weight: |
287.3535
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Nominal Mass: |
287
Da
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Average Mass: |
287.3535
Da
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Monoisotopic Mass: |
287.152144
Da
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Systematic Name: |
(5alpha,6alpha)-17-methyl-4,5-epoxymorphinan-3,6-diol
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SMILES: |
O[C@@H]4[C@@H]5Oc1c2c(ccc1O)C[C@H]3N(CC[C@]25[C@H]3CC4)C
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InChI: |
InChI=1/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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InChIKey: |
IJVCSMSMFSCRME-KBQPJGBKBC
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Std. InChI: |
InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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Std. InChIKey: |
IJVCSMSMFSCRME-KBQPJGBKSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(5a,6a)-4,5-Epoxy-17-methylmorphinan-3,6-diol
(5alpha,6alpha)-17-Methyl-4,5-epoxymorphinan-3,6-diol
208-100-8
[EINECS/ELINCS]
509-60-4
[RN]
Morphinan-3,6-diol, 4,5-epoxy-17-methyl-, (5.alpha.,6.alpha.)-
morphinan-3,6-diol, 4,5-epoxy-17-methyl-, (5alpha,6alpha)-
509-60-4
6-alpha-Hydromorphol
7,8-dihydromorphine
Dihydromorfin
[Czech]
More...
dihydromorphine
[Wiki]
Hydromorphine
Morphinan-3,6alpha-diol, 4,5alpha-epoxy-17-methyl-
Morphinan-3,6-alpha-diol, 4,5-alpha-epoxy-17-methyl-
Morphinan-3,6-diol, 4,5-epoxy-17-methyl-, (5alpha,6alpha)- (9CI)
morphine, dihydro-
Paramorfan
Paramorphan
Less...
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
C11782
DEA No. 9145
NSC 117865
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 415.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.91E-009 (Modified Grain method)
MP (exp database): 157 dec deg C
Subcooled liquid VP: 6.53E-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): 2.376e+004
log Kow used: 0.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10278 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.51E-016 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.631E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.93 (KowWin est)
Log Kaw used: -14.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.139
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.4586
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1806 (months )
Biowin4 (Primary Survey Model) : 3.1694 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3505
Biowin6 (MITI Non-Linear Model): 0.0556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8960
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): 8.71E-006 Pa (6.53E-008 mm Hg)
Log Koa (Koawin est ): 15.139
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.345
Octanol/air (Koa) model: 338
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.926
Mackay model : 0.965
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 213.6320 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2968
Log Koc: 3.473
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: 0.93 (estimated)
Volatilization from Water:
Henry LC: 1.51E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.573E+012 hours (2.739E+011 days)
Half-Life from Model Lake : 7.17E+013 hours (2.988E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 1.88e-008 1.2 1000
Water 44 1.44e+003 1000
Soil 55.9 2.88e+003 1000
Sediment 0.0929 1.3e+004 0
Persistence Time: 1.27e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 2, 4, 9, 2, 8, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.02 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.02 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| 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 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
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