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1 hit(s) found in 0.09 seconds
Search term: XMAASLDIOKYMRX-UHFFFAOYAC
Found by InChIKey (full match)
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ChemSpider ID: |
108286
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Empirical Formula: |
C21H32N2O3
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Molecular Weight: |
360.4904
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Nominal Mass: |
360
Da
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Average Mass: |
360.4904
Da
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Monoisotopic Mass: |
360.241293
Da
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Systematic Name: |
2-[4-allyl-2-methoxy-6-(pyrrolidin-1-ylmethyl)phenoxy]-N,N-diethyl-acetamide
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SMILES: |
O=C(N(CC)CC)COc1c(OC)cc(cc1CN2CCCC2)C\C=C
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InChI: |
InChI=1/C21H32N2O3/c1-5-10-17-13-18(15-22-11-8-9-12-22)21(19(14-17)25-4)26-16-20(24)23(6-2)7-3/h5,13-14H,1,6-12,15-16H2,2-4H3
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InChIKey: |
XMAASLDIOKYMRX-UHFFFAOYAC
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Std. InChI: |
InChI=1S/C21H32N2O3/c1-5-10-17-13-18(15-22-11-8-9-12-22)21(19(14-17)25-4)26-16-20(24)23(6-2)7-3/h5,13-14H,1,6-12,15-16H2,2-4H3
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Std. InChIKey: |
XMAASLDIOKYMRX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
2-((4-Allyl-6-methoxy-alpha-1-pyrrolidinyl-o-tolyl)oxy)-N,N-diethyl-acetamide
2-(2-Metossi-4-allil-6-pirrolidinometil-fenossi)-N,N-dietil-acetamide
[Italian]
2021-00-3
[RN]
5-20-01-00259 (Beilstein Handbook Reference)
[Beilstein]
Acetamide, 2-((4-allyl-6-methoxy-alpha-1-pyrrolidinyl-o-tolyl)oxy)-N,N-diethyl-
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
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ACD/LogP: |
2.48
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# of Rule of 5 Violations: |
0
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ACD/LogD (pH 5.5): |
-0.57
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ACD/LogD (pH 7.4): |
0.45
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ACD/BCF (pH 5.5): |
1
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ACD/BCF (pH 7.4): |
1
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ACD/KOC (pH 5.5): |
1
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ACD/KOC (pH 7.4): |
4.95
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#H bond acceptors: |
5
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#H bond donors: |
0
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#Freely Rotating Bonds: |
10
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Polar Surface Area: |
42.01
Å2
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Index of Refraction: |
1.536
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Molar Refractivity: |
105.35
cm3
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Molar Volume: |
337.4
cm3
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Polarizability: |
41.76
10-24cm3
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Surface Tension: |
41.7
dyne/cm
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Density: |
1.068
g/cm3
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Flash Point: |
242.6
°C
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Enthalpy of Vaporization: |
74.14
kJ/mol
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Boiling Point: |
477.5
°C at 760 mmHg
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Vapour Pressure: |
2.79E-09
mmHg at 25°C
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Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 460.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.49E-009 (Modified Grain method)
Subcooled liquid VP: 2.69E-007 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): 7.835
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.411 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.06E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.718E-010 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -11.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.683
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8993
Biowin2 (Non-Linear Model) : 0.9687
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9024 (months )
Biowin4 (Primary Survey Model) : 3.3308 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2239
Biowin6 (MITI Non-Linear Model): 0.0562
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6320
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): 3.59E-005 Pa (2.69E-007 mm Hg)
Log Koa (Koawin est ): 14.683
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0836
Octanol/air (Koa) model: 118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.751
Mackay model : 0.87
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 260.3528 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.580 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.13E+004
Log Koc: 4.616
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 = 1.856 (BCF = 71.72)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 1.06E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.049E+010 hours (4.37E+008 days)
Half-Life from Model Lake : 1.144E+011 hours (4.767E+009 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 2.73e-006 0.945 1000
Water 9.59 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 0.525 1.3e+004 0
Persistence Time: 2.79e+003 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 0, 0, 16, 2, 11, 3, 6, 2, 1, 0, 2, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.02 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.01 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
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