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77732-09-3
[RN]
oxadixyl
Pulsan
2-Methoxy-N-(2-oxo-1,3-oxazolidin-3-yl)acet-2',6'-xylidide
2-Methoxy-N-(2-oxo-1,3-oxazolidine-3-yl)-acet-2,6-xylidine
[French]
Acetamide, N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)-
N-(2,6-Dimethylphenyl)-2-methoxy-N-(2-oxo-3-oxazolidinyl)acetamide
Oxadixyl [BSI:ISO]
Recoil
Ripost
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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:
0.68
XLogP:
0.80
ALOGPS:
1.06
|
# of Rule of 5 Violations: |
0
|
|
ACD/LogD (pH 5.5): |
0.68
|
ACD/LogD (pH 7.4): |
0.68
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|
ACD/BCF (pH 5.5): |
1.93
|
ACD/BCF (pH 7.4): |
1.93
|
|
ACD/KOC (pH 5.5): |
55.73
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ACD/KOC (pH 7.4): |
55.73
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|
#H bond acceptors: |
6
|
#H bond donors: |
0
|
|
#Freely Rotating Bonds: |
4
|
Polar Surface Area: |
59.08
Å2
|
|
Index of Refraction: |
1.585
|
Molar Refractivity: |
73.75
cm3
|
|
Molar Volume: |
219.8
cm3
|
Polarizability: |
29.24
10-24cm3
|
|
Surface Tension: |
53.5
dyne/cm
|
Density: |
1.265
g/cm3
|
|
Flash Point: |
176.6
°C
|
Enthalpy of Vaporization: |
61.51
kJ/mol
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|
Boiling Point: |
368.5
°C at 760 mmHg
|
Vapour Pressure: |
1.27E-05
mmHg at 25°C
|
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.40
Log Kow (Exper. database match) = 0.80
Exper. Ref: Tomlin,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 437.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 173.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-007 (Modified Grain method)
MP (exp database): 104 deg C
VP (exp database): 2.48E-08 mm Hg at 20 deg C
Subcooled liquid VP: 1.5E-007 mm Hg (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3398
log Kow used: 0.80 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3400 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60470 mg/L
Wat Sol (Exper. database match) = 3400.00
Exper. Ref: TOMLIN,C (1997)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Hydrazines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.27E-010 atm-m3/mole
Group Method: Incomplete
Exper Database: 2.67E-12 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.875E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.80 (exp database)
Log Kaw used: -9.962 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3770
Biowin2 (Non-Linear Model) : 0.0385
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4258 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2994 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0825
Biowin6 (MITI Non-Linear Model): 0.0237
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7446
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): 2E-005 Pa (1.5E-007 mm Hg)
Log Koa (Koawin est ): 10.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.15
Octanol/air (Koa) model: 0.0142
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.844
Mackay model : 0.923
Octanol/air (Koa) model: 0.532
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.7768 E-12 cm3/molecule-sec
Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.588 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 50.57
Log Koc: 1.704
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 = 0.500 (BCF = 3.162)
log Kow used: 0.80 (expkow database)
Volatilization from Water:
Henry LC: 2.67E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.658E+008 hours (1.524E+007 days)
Half-Life from Model Lake : 3.991E+009 hours (1.663E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 4.18e-005 7.18 1000
Water 42.6 900 1000
Soil 57.4 1.8e+003 1000
Sediment 0.0868 8.1e+003 0
Persistence Time: 1.03e+003 hr
Descriptors:
0, 0, 0, 0, 2, 0, 0, 6, 1, 0, 0, 0, 6, 5, 5, 0, 11, 3, 1, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Metalloenzymes | ACE, angiotensin-converting enzyme; | 1o86 | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase; | 1eve | 0.03 |
| 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 | 0.02 |
| 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 | 0.02 |
| 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 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase; | 1a7a | 0.00 |
| Kinases | SRC, tyrosine kinase SRC; | 2src | 0.01 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| 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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