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ChemSpider ID: |
114540
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Empirical Formula: |
C22H35NO2
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Molecular Weight: |
345.5188
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Nominal Mass: |
345
Da
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Average Mass: |
345.5188
Da
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Monoisotopic Mass: |
345.266779
Da
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Systematic Name: |
3-[1-(3-cyclohexyl-3-hydroxy-propyl)-3,4-dimethyl-4-piperidyl]phenol
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SMILES: |
Oc1cccc(c1)C3(CCN(CCC(O)C2CCCCC2)CC3C)C
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InChI: |
InChI=1/C22H35NO2/c1-17-16-23(13-11-21(25)18-7-4-3-5-8-18)14-12-22(17,2)19-9-6-10-20(24)15-19/h6,9-10,15,17-18,21,24-25H,3-5,7-8,11-14,16H2,1-2H3
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InChIKey: |
LVVHEFJXPXAUDD-UHFFFAOYAI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
1-(3-Hydroxy-3-cyclohexylpropyl)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidine
1-Piperidinepropanol, alpha-cyclohexyl-4-(3-hydroxyphenyl)-3,4-dimethyl-
120938-72-9
[RN]
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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LogP: |
ACD/LogP:
4.25
XLogP:
4.70
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
1.23
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ACD/LogD (pH 7.4): |
2.4
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
14.17
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ACD/KOC (pH 5.5): |
4.7
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ACD/KOC (pH 7.4): |
69.39
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#H bond acceptors: |
3
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#H bond donors: |
2
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#Freely Rotating Bonds: |
7
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Polar Surface Area: |
21.7
Å2
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Index of Refraction: |
1.537
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Molar Refractivity: |
103.35
cm3
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Molar Volume: |
330.6
cm3
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Polarizability: |
40.97
10-24cm3
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Surface Tension: |
40.5
dyne/cm
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Density: |
1.045
g/cm3
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Flash Point: |
242.7
°C
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Enthalpy of Vaporization: |
81.22
kJ/mol
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Boiling Point: |
502.3
°C at 760 mmHg
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Vapour Pressure: |
6.54E-11
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 454.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.29E-011 (Modified Grain method)
Subcooled liquid VP: 4.58E-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): 3.977
log Kow used: 5.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 277.24 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.67E-014 atm-m3/mole
Group Method: 4.35E-015 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.477E-012 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.63 (KowWin est)
Log Kaw used: -11.450 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.080
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4684
Biowin2 (Non-Linear Model) : 0.0215
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1850 (months )
Biowin4 (Primary Survey Model) : 3.0769 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1569
Biowin6 (MITI Non-Linear Model): 0.0297
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8955
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): 6.11E-007 Pa (4.58E-009 mm Hg)
Log Koa (Koawin est ): 17.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91
Octanol/air (Koa) model: 2.95E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.994
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.8000 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.646 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.274E+005
Log Koc: 5.105
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 = 2.985 (BCF = 965.1)
log Kow used: 5.63 (estimated)
Volatilization from Water:
Henry LC: 4.35E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.502E+011 hours (1.042E+010 days)
Half-Life from Model Lake : 2.729E+012 hours (1.137E+011 days)
Removal In Wastewater Treatment:
Total removal: 89.71 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.96 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 3.24e-006 1.29 1000
Water 3.54 1.44e+003 1000
Soil 57.9 2.88e+003 1000
Sediment 38.6 1.3e+004 0
Persistence Time: 4.54e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 2, 4, 22, 4, 7, 0, 6, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.02 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.01 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 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 | cyclooxygenase-2 | 1cx2 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase; | 3dfr | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor; | 1m17 | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase; | 1agw | 0.00 |
| Serine Proteases | FXa, factor Xa; | 1f0r | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase; | 1c2t | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase â; | 1a8i | 0.00 |
| Other Enzymes | HIVPR, HIV protease; | 1hpx | 0.01 |
| Other Enzymes | HIVRT, HIV reverse transcriptase; | 1rt1 | 0.00 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase; | 1hw8 | 0.01 |
| Kinases | HSP90, human heat shock protein 90; | 1uy6 | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase; | 1p44 | 0.02 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor; | 2aa2 | 0.01 |
| Other Enzymes | NA, neuraminidase; | 1a4g | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein; | 1kv2 | 0.00 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase; | 1efy | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5; | 1xp0 | 0.01 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase; | | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase; | 1b8o | 0.00 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor ç; | 1fm9 | 0.03 |
| Nuclear Hormone Receptors | PR, progesterone receptor; | 1sr7 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R; | 1mvc | 0.03 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Kinases | TK, thymidine kinase; | 1kim | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor; | 1vr2 | 0.00 |
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