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ChemSpider ID: |
4514871
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Empirical Formula: |
C23H29NO3
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Molecular Weight: |
367.4813
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Nominal Mass: |
367
Da
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Average Mass: |
367.4813
Da
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Monoisotopic Mass: |
367.214744
Da
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Systematic Name: |
(5alpha,8beta)-17-(cyclopropylmethyl)-8-ethyl-3-methoxy-4,5-epoxymorphinan-6-one
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SMILES: |
O=C4[C@@H]5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@H]3[C@@H](CC)C4)CC6CC6
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InChI: |
InChI=1/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22-,23-/m0/s1
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InChIKey: |
JMPUQJQXECRLKY-IKADHJCRBY
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Std. InChI: |
InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22-,23-/m0/s1
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Std. InChIKey: |
JMPUQJQXECRLKY-IKADHJCRSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(5a,8b)-17-Cyclopropylmethyl-4,5-epoxy-8-ethyl-3-methoxymorphinan-6-one
(5alpha,8beta)-17-(Cyclopropylmethyl)-8-ethyl-3-methoxy-4,5-epoxymorphinan-6-one
70865-14-4
[RN]
72060-05-0
[RN]
Conorphone
morphinan-6-one, 17-(cyclopropylmethyl)-4,5-epoxy-8-ethyl-3-methoxy-, (5alpha,8beta)-
Morphinan-6-one, 17-cyclopropylmethyl-4,5-epoxy-8-ethyl-3-methoxy-, (5alpha,8beta)-
codorphone
Conorphone hydrochloride [USAN]
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 457.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.66E-009 (Modified Grain method)
Subcooled liquid VP: 3.25E-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): 9.333
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.30082 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.16E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.932E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -9.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.684
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5087
Biowin2 (Non-Linear Model) : 0.1773
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7066 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9396 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3311
Biowin6 (MITI Non-Linear Model): 0.0294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4315
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): 4.33E-005 Pa (3.25E-007 mm Hg)
Log Koa (Koawin est ): 13.684
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0692
Octanol/air (Koa) model: 11.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.714
Mackay model : 0.847
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 197.8550 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.649 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.781 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5.232E+004
Log Koc: 4.719
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 = 2.658 (BCF = 454.6)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 1.16E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.676E+007 hours (4.032E+006 days)
Half-Life from Model Lake : 1.056E+009 hours (4.398E+007 days)
Removal In Wastewater Treatment:
Total removal: 48.51 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 48.05 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 8.38e-005 1.3 1000
Water 3.73 4.32e+003 1000
Soil 92.2 8.64e+003 1000
Sediment 4.03 3.89e+004 0
Persistence Time: 8.39e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 6, 0, 0, 0, 0, 23, 2, 4, 0, 6, 0, 1, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.10 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.03 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.03 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.01 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 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 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 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 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
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