|
1 hit(s) found in 0.06 seconds
Search term: WEQJCBXOGFJCHY-UHFFFAOYAH
Found by InChIKey (full match)
Please
login
to be able to add spectra, identifiers, links and publications.
|
|
|
ChemSpider ID: |
324975
|
|
Empirical Formula: |
C16H21NO3
|
|
Molecular Weight: |
275.3428
|
|
Nominal Mass: |
275
Da
|
|
Average Mass: |
275.3428
Da
|
|
Monoisotopic Mass: |
275.152144
Da
|
|
|
|
Systematic Name: |
ethyl 3-benzyl-5-methyl-5-vinyl-oxazolidine-2-carboxylate
|
|
SMILES: |
O=C(OCC)C2OC(\C=C)(CN2Cc1ccccc1)C
|
|
InChI: |
InChI=1/C16H21NO3/c1-4-16(3)12-17(11-13-9-7-6-8-10-13)14(20-16)15(18)19-5-2/h4,6-10,14H,1,5,11-12H2,2-3H3
|
|
InChIKey: |
WEQJCBXOGFJCHY-UHFFFAOYAH
|
|
Std. InChI: |
InChI=1S/C16H21NO3/c1-4-16(3)12-17(11-13-9-7-6-8-10-13)14(20-16)15(18)19-5-2/h4,6-10,14H,1,5,11-12H2,2-3H3
|
|
Std. InChIKey: |
WEQJCBXOGFJCHY-UHFFFAOYSA-N
|
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Ethyl 3-benzyl-5-methyl-5-vinyl-1,3-oxazolidine-2-carboxylate
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
|
ACD/LogP: |
3.22
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
|
ACD/LogD (pH 7.4): |
|
|
ACD/BCF (pH 5.5): |
|
ACD/BCF (pH 7.4): |
|
|
ACD/KOC (pH 5.5): |
|
ACD/KOC (pH 7.4): |
|
|
#H bond acceptors: |
4
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
6
|
Polar Surface Area: |
38.77
Å2
|
|
Index of Refraction: |
1.566
|
Molar Refractivity: |
79.15
cm3
|
|
Molar Volume: |
242.5
cm3
|
Polarizability: |
31.37
10-24cm3
|
|
Surface Tension: |
45.6
dyne/cm
|
Density: |
1.135
g/cm3
|
|
Flash Point: |
157.8
°C
|
Enthalpy of Vaporization: |
58.05
kJ/mol
|
|
Boiling Point: |
337.3
°C at 760 mmHg
|
Vapour Pressure: |
0.000106
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 350.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.57E-005 (Modified Grain method)
Subcooled liquid VP: 0.000127 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): 1041
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1939.7 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.36E-007 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.464E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -5.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1822
Biowin2 (Non-Linear Model) : 0.0833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2773 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2331 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3073
Biowin6 (MITI Non-Linear Model): 0.0841
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3590
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): 0.0169 Pa (0.000127 mm Hg)
Log Koa (Koawin est ): 7.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000177
Octanol/air (Koa) model: 1.01E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00636
Mackay model : 0.014
Octanol/air (Koa) model: 0.00081
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.2612 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.860 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 588.4
Log Koc: 2.770
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.196E-001 L/mol-sec
Kb Half-Life at pH 8: 67.063 days
Kb Half-Life at pH 7: 1.836 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.303 (BCF = 20.11)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 2.36E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4118 hours (171.6 days)
Half-Life from Model Lake : 4.507E+004 hours (1878 days)
Removal In Wastewater Treatment:
Total removal: 3.43 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0822 1.7 1000
Water 22.1 900 1000
Soil 77.6 1.8e+003 1000
Sediment 0.218 8.1e+003 0
Persistence Time: 968 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 5, 1, 0, 0, 0, 6, 5, 7, 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 |
| 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 |
| Metalloenzymes | PDE5, phosphodiesterase 5 | 1xp0 | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 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 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 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 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Other Enzymes | InhA, enoyl ACP reductase | 1p44 | 0.00 |
| Other Enzymes | ALR2, aldose reductase | 1ah3 | 0.00 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Nuclear Hormone Receptors | GR, glucocorticoid receptor | 1m2z | 0.00 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.00 |
| Serine Proteases | Trypsin | 1bju | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.00 |
| Other Enzymes | COX-1, cyclooxygenase-1 | 1p4g | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
|
|