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ChemSpider ID: |
12028
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Empirical Formula: |
C18H19NO2
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Molecular Weight: |
281.349
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Nominal Mass: |
281
Da
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Average Mass: |
281.349
Da
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Monoisotopic Mass: |
281.141579
Da
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Systematic Name: |
(6aR)-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
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SMILES: |
O(c4ccc3c(c1c2c(ccc1)CCN([C@@H]2C3)C)c4O)C
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InChI: |
InChI=1/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1
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InChIKey: |
DZUOQMBJJSBONO-CQSZACIVBH
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Std. InChI: |
InChI=1S/C18H19NO2/c1-19-9-8-11-4-3-5-13-16(11)14(19)10-12-6-7-15(21-2)18(20)17(12)13/h3-7,14,20H,8-10H2,1-2H3/t14-/m1/s1
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Std. InChIKey: |
DZUOQMBJJSBONO-CQSZACIVSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(6aR)-10-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
(R)-5,6,6a,7-Tetrahydro-10-methoxy-6-methyl-4H-dibenzo[de,g]quinolin-11-ol
4H-dibenzo[de,g]quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-methyl-, (6aR)-
10-Methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol(apocideine)
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-methyl-, (R)- (9CI)
4H-Dibenzo(de,g)quinolin-11-ol, 5,6,6a,7-tetrahydro-10-methoxy-6-methyl-, (R)-(CI)
5-21-05-00334 (Beilstein Handbook Reference)
[Beilstein]
641-36-1
[RN]
6a-beta-Aporphin-11-ol, 10-methoxy-
Apocodein
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
BRN 0032938
nchembio873-comp63
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 414.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.27E-009 (Modified Grain method)
Subcooled liquid VP: 7.03E-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): 135.3
log Kow used: 2.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 250.38 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.96E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.211E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.42 (KowWin est)
Log Kaw used: -7.693 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.113
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2197
Biowin2 (Non-Linear Model) : 0.0040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4739 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2735 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0563
Biowin6 (MITI Non-Linear Model): 0.0083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2106
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): 9.37E-006 Pa (7.03E-008 mm Hg)
Log Koa (Koawin est ): 10.113
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.32
Octanol/air (Koa) model: 0.00318
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.92
Mackay model : 0.962
Octanol/air (Koa) model: 0.203
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 516.3797 E-12 cm3/molecule-sec
Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.914 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 97.752502 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 16.882 Min
Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 174.2
Log Koc: 2.241
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 = 1.162 (BCF = 14.53)
log Kow used: 2.42 (estimated)
Volatilization from Water:
Henry LC: 4.96E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.98E+006 hours (8.25E+004 days)
Half-Life from Model Lake : 2.16E+007 hours (9E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.89 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.79 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 0.00803 0.18 1000
Water 23 900 1000
Soil 76.8 1.8e+003 1000
Sediment 0.164 8.1e+003 0
Persistence Time: 986 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 0, 0, 1, 2, 4, 5, 9, 0, 12, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 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 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Kinases | TK, thymidine kinase | 1kim | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 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 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 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 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 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 |
| 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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