2D

3D

Save

Zoom

Benzyl (4-methyl-5-oxido-1,2,5-oxadiazol-3-yl)carbamate

ChemSpider ID: 278465
Molecular Formula: C₁₁H₁₁N₃O₄
Average mass: 249.222702 Da
Monoisotopic mass: 249.074951 Da
Systematic name

Benzyl (4-methyl-5-oxido-1,2,5-oxadiazol-3-yl)carbamate
SMILES and InChIs

SMILES:

O=C(OCc1ccccc1)Nc2no[n+]([O-])c2C Copied

Std. InChI:

InChI=1S/C11H11N3O4/c1-8-10(13-18-14(8)16)12-11(15)17-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,12,13,15) Copied

Std. InChIKey:

XOLKTOVNMYHMDP-UHFFFAOYSA-N Copied
Cite this record
CSID:278465, http://www.chemspider.com/Chemical-Structure.278465.html (accessed 15:07, Jun 19, 2013) Copied

Names and Identifiers

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.064	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.06	ACD/LogD (pH 7.4):	2.06
ACD/BCF (pH 5.5):	21.38	ACD/BCF (pH 7.4):	21.80
ACD/KOC (pH 5.5):	309.89	ACD/KOC (pH 7.4):	315.95
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	89.82 Å²
Index of Refraction:	1.613	Molar Refractivity:	62.502 cm³
Molar Volume:	179.619 cm³	Polarizability:	24.778 10^-24cm³
Surface Tension:	53.2719993591309 dyne/cm	Density:	1.387 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-007  (Modified Grain method)
    Subcooled liquid VP: 6.7E-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):  449.6
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.270E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8907
   Biowin2 (Non-Linear Model)     :   0.9448
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5466  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6167  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1980
 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):  0.000893 Pa (6.7E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00336 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.108 
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6043 E-12 cm3/molecule-sec
      Half-Life =     0.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.16 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.9
      Log Koc:  2.464 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.712E-002  L/mol-sec
  Kb Half-Life at pH 8:     216.114  days   
  Kb Half-Life at pH 7:       5.917  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.851 (BCF = 7.09)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  4.08E+006  hours   (1.7E+005 days)
    Half-Life from Model Lake :  4.45E+007  hours   (1.854E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.00249         18.9         1000       
   Water     22.9            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  0.0893          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	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
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Serine Proteases	Thrombin	1ba8	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

Want to comment
on this record?

Benzyl (4-methyl-5-oxido-1,2,5-oxadiazol-3-yl)carbamate

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Data Sources

Patents

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

Benzyl (4-methyl-5-oxido-1,2,5-oxadiazol-3-yl)carbamate

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?