InChI=1/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3

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Search term: UWVQIROCRJWDKL
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Inherent Properties, Identifiers and References

ChemSpider ID:	48518
Empirical Formula:	C₁₄H₁₈N₂O₄
Molecular Weight:	278.3037
Nominal Mass:	278 Da
Average Mass:	278.3037 Da
Monoisotopic Mass:	278.126657 Da

Systematic Name:

N-(2,6-dimethylphenyl)-2-methoxy-N-(2-oxooxazolidin-3-yl)acetamide

SMILES:

O=C2OCCN2N(C(=O)COC)c1c(cccc1C)C

InChI:

InChI=1/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3

InChIKey:

UWVQIROCRJWDKL-UHFFFAOYAH

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

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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Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Predicted Properties

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
ACD/BCF (pH 5.5):	1.93	ACD/BCF (pH 7.4):	1.93
ACD/KOC (pH 5.5):	55.73	ACD/KOC (pH 7.4):	55.73
#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
Boiling Point:	368.5 °C at 760 mmHg	Vapour Pressure:	1.27E-05 mmHg at 25°C

MeSH

EPI Summary

            
 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

SimBioSys LASSO

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
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AChE, acetylcholinesterase	1eve	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Serine Proteases	FXa, factor Xa	1f0r	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
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
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	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
Serine Proteases	Trypsin	1bju	0.00