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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(+)-(S)-1-Cyclohexyl-4-(ethyl-(p-methoxy-a-methylphenethyl)amino)-1-butanone
1-Cyclohexyl-4-(ethyl((1S)-2-(4-methoxyphenyl)-1-methylethyl)amino)butan-1-one
90237-04-0
[RN]
Dexsecoverine
Dexsecoverine [INN]
Dexsecoverinum
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LogP: |
ACD/LogP:
4.86
XLogP:
4.80
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
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ACD/LogD (pH 7.4): |
|
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ACD/BCF (pH 5.5): |
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ACD/BCF (pH 7.4): |
|
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ACD/KOC (pH 5.5): |
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ACD/KOC (pH 7.4): |
|
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#H bond acceptors: |
3
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#H bond donors: |
0
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
29.54
Å2
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Index of Refraction: |
1.514
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Molar Refractivity: |
104.15
cm3
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Molar Volume: |
345.5
cm3
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Polarizability: |
41.28
10-24cm3
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Surface Tension: |
38.5
dyne/cm
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Density: |
0.999
g/cm3
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Flash Point: |
239.1
°C
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Enthalpy of Vaporization: |
73.46
kJ/mol
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Boiling Point: |
471.8
°C at 760 mmHg
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Vapour Pressure: |
4.51E-09
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 416.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-007 (Modified Grain method)
Subcooled liquid VP: 3.32E-006 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): 2.488
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6717 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.80E-010 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.997E-008 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -7.444 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.634
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5712
Biowin2 (Non-Linear Model) : 0.1483
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0253 (months )
Biowin4 (Primary Survey Model) : 3.0476 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1488
Biowin6 (MITI Non-Linear Model): 0.0453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8174
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): 0.000443 Pa (3.32E-006 mm Hg)
Log Koa (Koawin est ): 12.634
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00678
Octanol/air (Koa) model: 1.06
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.197
Mackay model : 0.352
Octanol/air (Koa) model: 0.988
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.8168 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.818 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 6.488E+004
Log Koc: 4.812
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 = 3.295 (BCF = 1974)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 8.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.237E+006 hours (5.153E+004 days)
Half-Life from Model Lake : 1.349E+007 hours (5.622E+005 days)
Removal In Wastewater Treatment:
Total removal: 82.88 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.17 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 0.00365 1.64 1000
Water 5.63 1.44e+003 1000
Soil 68.5 2.88e+003 1000
Sediment 25.8 1.3e+004 0
Persistence Time: 3.53e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 4, 0, 0, 0, 0, 28, 4, 3, 0, 6, 0, 1, 2, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase; | 1stw | 0.00 |
| Other Enzymes | ALR2, aldose reductase; | 1ah3 | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase; | 1xgj | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor; | 1xq2 | 0.41 |
| Kinases | CDK2, cyclindependent kinase 2; | 1ckp | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase; | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1; | 1p4g | 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 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor; | 1m2z | 0.10 |
| 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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