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ChemSpider ID: |
433062
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Empirical Formula: |
C25H33NO4
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Molecular Weight: |
411.5338
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Nominal Mass: |
411
Da
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Average Mass: |
411.5338
Da
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Monoisotopic Mass: |
411.240959
Da
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Systematic Name: |
2-(3,6-dimethoxy-5,17-dimethyl-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl)propan-2-ol
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SMILES: |
OC(C)(C)C6CC53\C=C/C6(OC)C4(Oc1c2c(ccc1OC)CC5N(CCC234)C)C
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InChI: |
InChI=1/C25H33NO4/c1-21(2,27)17-14-23-9-10-25(17,29-6)22(3)24(23)11-12-26(4)18(23)13-15-7-8-16(28-5)20(30-22)19(15)24/h7-10,17-18,27H,11-14H2,1-6H3
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InChIKey: |
YXOXUJMHKADYOS-UHFFFAOYAY
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Std. InChI: |
InChI=1S/C25H33NO4/c1-21(2,27)17-14-23-9-10-25(17,29-6)22(3)24(23)11-12-26(4)18(23)13-15-7-8-16(28-5)20(30-22)19(15)24/h7-10,17-18,27H,11-14H2,1-6H3
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Std. InChIKey: |
YXOXUJMHKADYOS-UHFFFAOYSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
AIDS133895
AIDS-133895
NSC630763
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 464.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.53E-011 (Modified Grain method)
Subcooled liquid VP: 2.23E-009 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): 65.99
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3157 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 : 2.14E-015 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.897E-013 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -13.058 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.108
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6022
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7745 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2747 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1926
Biowin6 (MITI Non-Linear Model): 0.0072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0294
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): 2.97E-007 Pa (2.23E-009 mm Hg)
Log Koa (Koawin est ): 16.108
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 10.1
Octanol/air (Koa) model: 3.15E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 256.1145 E-12 cm3/molecule-sec
Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.501 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4866
Log Koc: 3.687
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 = 1.647 (BCF = 44.35)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 2.14E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.55E+011 hours (2.313E+010 days)
Half-Life from Model Lake : 6.055E+012 hours (2.523E+011 days)
Removal In Wastewater Treatment:
Total removal: 6.14 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.01 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 2.29e-006 0.996 1000
Water 6.54 4.32e+003 1000
Soil 93.3 8.64e+003 1000
Sediment 0.209 3.89e+004 0
Persistence Time: 6.63e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 1, 2, 16, 2, 12, 2, 6, 0, 0, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| 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 |
| 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 |
| Kinases | TK, thymidine kinase | 1kim | 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 |
| 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 |
| 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 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| 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 | AChE, acetylcholinesterase | 1eve | 0.00 |
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