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1 hit(s) found in 0.07 seconds
Search term: RBOXVHNMENFORY-UHFFFAOYAO
Found by InChIKey (full match)
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ChemSpider ID: |
2955
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Empirical Formula: |
C18H23NO3
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Molecular Weight: |
301.3801
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Nominal Mass: |
301
Da
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Average Mass: |
301.3801
Da
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Monoisotopic Mass: |
301.167794
Da
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Systematic Name: |
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SMILES: |
O(c5ccc4c1c5OC3C(O)CCC2C(N(CCC123)C)C4)C
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InChI: |
InChI=1/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3
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InChIKey: |
RBOXVHNMENFORY-UHFFFAOYAO
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Std. InChI: |
InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3
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Std. InChIKey: |
RBOXVHNMENFORY-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
125-28-0
[RN]
6.alpha.-Hydrocodol
6-Hydroxy-3-methoxy-N-methyl-4,5-epoxymorphinan
7, 8-Dihydrocodeine
Codeine, dihydro
Codeine, dihydro-
Codhydrine
Cohydrin
Dehacodin
Didrate
More...
Dihydrin
Dihydrocodeine
[Wiki]
DIHYDROCODEINE BITARTRATE
Dihydroneopine
Drocode
Hydrocodin
Morphinan-6.alpha.-ol, 4,5.alpha.-epoxy-3-methoxy-17-methyl-
Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, (5.alpha., 6.alpha.)-
Morphinan-6-ol, 4,5-epoxy-3-methoxy-17-methyl-, (5.alpha.,6.alpha.)-
Nadeine
Novicodin
Novicondin
Paracodin
Paracodine
Parzone
Rapacodin
Rapocodin
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
1.39
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-1.36
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ACD/LogD (pH 7.4): |
0.26
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
10.17
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#H bond acceptors: |
4
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#H bond donors: |
1
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#Freely Rotating Bonds: |
2
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Polar Surface Area: |
30.93
Å2
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Index of Refraction: |
1.643
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Molar Refractivity: |
82.94
cm3
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Molar Volume: |
229.2
cm3
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Polarizability: |
32.88
10-24cm3
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Surface Tension: |
58.2
dyne/cm
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Density: |
1.31
g/cm3
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Flash Point: |
233.2
°C
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Enthalpy of Vaporization: |
76.17
kJ/mol
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Boiling Point: |
462
°C at 760 mmHg
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Vapour Pressure: |
2.48E-09
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 404.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.01E-009 (Modified Grain method)
MP (exp database): 199.5 deg C
Subcooled liquid VP: 1.39E-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): 6534
log Kow used: 1.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 178.44 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.61E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.220E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.49 (KowWin est)
Log Kaw used: -11.453 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6921
Biowin2 (Non-Linear Model) : 0.7260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0351 (months )
Biowin4 (Primary Survey Model) : 3.1866 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4401
Biowin6 (MITI Non-Linear Model): 0.0844
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8782
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): 1.85E-005 Pa (1.39E-007 mm Hg)
Log Koa (Koawin est ): 12.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.162
Octanol/air (Koa) model: 2.15
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.854
Mackay model : 0.928
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 192.3929 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1305
Log Koc: 3.115
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 = 0.449 (BCF = 2.809)
log Kow used: 1.49 (estimated)
Volatilization from Water:
Henry LC: 8.61E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.181E+010 hours (4.919E+008 days)
Half-Life from Model Lake : 1.288E+011 hours (5.366E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 1.45e-005 1.33 1000
Water 34.8 1.44e+003 1000
Soil 65.1 2.88e+003 1000
Sediment 0.0889 1.3e+004 0
Persistence Time: 1.49e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 1, 2, 9, 2, 11, 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 |
| 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 |
| 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 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 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 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
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