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ChemSpider ID: |
360462
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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: |
2-(2,4,4-trimethylpyrrolidin-1-yl)ethyl 2-(1-cyclohex-2-enyl)-2-(1-cyclopent-2-enyl)acetate
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SMILES: |
O=C(OCCN1C(CC(C1)(C)C)C)C(C2/C=C\CC2)C3/C=C\CCC3
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InChI: |
InChI=1/C22H35NO2/c1-17-15-22(2,3)16-23(17)13-14-25-21(24)20(19-11-7-8-12-19)18-9-5-4-6-10-18/h5,7,9,11,17-20H,4,6,8,10,12-16H2,1-3H3
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InChIKey: |
OXTNDDAYHFZRSU-UHFFFAOYAO
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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:
6.24
XLogP:
5.60
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# of Rule of 5 Violations: |
1
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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: |
7
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Polar Surface Area: |
29.54
Å2
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Index of Refraction: |
1.512
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Molar Refractivity: |
102.26
cm3
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Molar Volume: |
340.6
cm3
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Polarizability: |
40.53
10-24cm3
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Surface Tension: |
36.6
dyne/cm
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Density: |
1.014
g/cm3
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Flash Point: |
135.8
°C
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Enthalpy of Vaporization: |
69.14
kJ/mol
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Boiling Point: |
435.1
°C at 760 mmHg
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Vapour Pressure: |
8.97E-08
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 397.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.29E-007 (Modified Grain method)
Subcooled liquid VP: 9.67E-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): 0.1142
log Kow used: 6.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.66716 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.12E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.504E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.76 (KowWin est)
Log Kaw used: -4.536 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3680
Biowin2 (Non-Linear Model) : 0.1462
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1089 (months )
Biowin4 (Primary Survey Model) : 3.1367 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2603
Biowin6 (MITI Non-Linear Model): 0.0375
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7696
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): 0.00129 Pa (9.67E-006 mm Hg)
Log Koa (Koawin est ): 11.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00233
Octanol/air (Koa) model: 0.0485
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0775
Mackay model : 0.157
Octanol/air (Koa) model: 0.795
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 225.1066 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.570 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec
Half-Life = 0.029 Days (at 7E11 mol/cm3)
Half-Life = 41.256 Min
Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.004E+005
Log Koc: 5.302
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.938E-006 L/mol-sec
Kb Half-Life at pH 8: 5576.890 years
Kb Half-Life at pH 7: 5.577E+004 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.502 (BCF = 3.175e+004)
log Kow used: 6.76 (estimated)
Volatilization from Water:
Henry LC: 7.12E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1530 hours (63.77 days)
Half-Life from Model Lake : 1.685E+004 hours (702.1 days)
Removal In Wastewater Treatment:
Total removal: 93.70 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.93 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 0.00458 0.429 1000
Water 1.71 1.44e+003 1000
Soil 31.1 2.88e+003 1000
Sediment 67.2 1.3e+004 0
Persistence Time: 4.46e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 3, 1, 0, 0, 0, 20, 3, 7, 5, 2, 2, 1, 0, 4, 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 | 0.00 |
| 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 | 0.00 |
| 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 | 0.00 |
| 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 | RXRa, retinoic X receptor R; | 1mvc | 0.00 |
| 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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