|
|
1 hit(s) found in 0.91 seconds
Search term: C18H22N2O
Found by synonym
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
|
ChemSpider ID: |
108234
|
|
Empirical Formula: |
C18H22N2O
|
|
Molecular Weight: |
282.3801
|
|
Nominal Mass: |
282
Da
|
|
Average Mass: |
282.3801
Da
|
|
Monoisotopic Mass: |
282.173213
Da
|
|
|
|
Systematic Name: |
11-(3-methylaminopropyl)-5,6-dihydrobenzo[b][1]benzazepin-8-ol
|
|
SMILES: |
Oc1cc3c(cc1)N(c2ccccc2CC3)CCCNC
|
|
InChI: |
InChI=1/C18H22N2O/c1-19-11-4-12-20-17-6-3-2-5-14(17)7-8-15-13-16(21)9-10-18(15)20/h2-3,5-6,9-10,13,19,21H,4,7-8,11-12H2,1H3
|
|
InChIKey: |
NVJBOLMRGMDGLD-UHFFFAOYAI
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
5-[3-(Methylamino)propyl]-10,11-dihydro-5H-dibenzo[b,f]azepin-2-ol
10,11-Dihydro-5-(3-(methylamino)propyl)-5H-dibenz(b,f)azepin-2-ol
112663-90-8
[RN]
1977-15-7
[RN]
2-hydroxydesipramine
2-hydroxy-desipramine
2-hydroxydesmethylimipramine
2-OH-DMI
5H-Dibenz(b,f)azepin-2-ol, 10,11-dihydro-5-(3-(methylamino)propyl)-
C18H22N2O
More...
Hydroxydesmethylimipramine,2-
Less...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
|
LogP: |
ACD/LogP:
3.40
XLogP:
3.30
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
0.31
|
ACD/LogD (pH 7.4): |
0.7
|
|
ACD/BCF (pH 5.5): |
1
|
ACD/BCF (pH 7.4): |
1
|
|
ACD/KOC (pH 5.5): |
1.36
|
ACD/KOC (pH 7.4): |
3.41
|
|
#H bond acceptors: |
3
|
#H bond donors: |
2
|
|
#Freely Rotating Bonds: |
5
|
Polar Surface Area: |
15.71
Å2
|
|
Index of Refraction: |
1.596
|
Molar Refractivity: |
86.04
cm3
|
|
Molar Volume: |
252.7
cm3
|
Polarizability: |
34.1
10-24cm3
|
|
Surface Tension: |
45
dyne/cm
|
Density: |
1.117
g/cm3
|
|
Flash Point: |
242.8
°C
|
Enthalpy of Vaporization: |
77.02
kJ/mol
|
|
Boiling Point: |
477.9
°C at 760 mmHg
|
Vapour Pressure: |
9.32E-10
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 428.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.92E-010 (Modified Grain method)
Subcooled liquid VP: 2.68E-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): 11.7
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 80.479 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 : 1.05E-011 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.515E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -9.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7751
Biowin2 (Non-Linear Model) : 0.3967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4299 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2565 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1458
Biowin6 (MITI Non-Linear Model): 0.0227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7744
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): 3.57E-006 Pa (2.68E-008 mm Hg)
Log Koa (Koawin est ): 13.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.84
Octanol/air (Koa) model: 2.61
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.968
Mackay model : 0.985
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 289.5708 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.595 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.947500 E-17 cm3/molecule-sec
Half-Life = 0.588 Days (at 7E11 mol/cm3)
Half-Life = 14.123 Hrs
Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1218
Log Koc: 3.086
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 = 2.116 (BCF = 130.5)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 1.05E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.37E+007 hours (3.904E+006 days)
Half-Life from Model Lake : 1.022E+009 hours (4.259E+007 days)
Removal In Wastewater Treatment:
Total removal: 17.21 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 17.00 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 0.00286 0.834 1000
Water 11.9 900 1000
Soil 86.9 1.8e+003 1000
Sediment 1.26 8.1e+003 0
Persistence Time: 1.75e+003 hr
Descriptors:
0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 1, 2, 8, 7, 5, 0, 12, 0, 0, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.92 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.02 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.02 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.02 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 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 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| 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 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 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 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 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 | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
|
|