ChemSpider 2D Image | 3935337 | C5H7NO

3935337

  • Molecular FormulaC5H7NO
  • Average mass97.115 Da
  • Monoisotopic mass97.052765 Da
  • ChemSpider ID8953

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

206-100-2 [EINECS]
3,5-Dimethyl-1,2-oxazol [German] [ACD/IUPAC Name]
3,5-Dimethyl-1,2-oxazole [ACD/IUPAC Name]
3,5-Diméthyl-1,2-oxazole [French] [ACD/IUPAC Name]
3,5-Dimethylisoxazole
300-87-8 [RN]
3935337
Isoxazole, 3,5-dimethyl- [ACD/Index Name]
MFCD00003156 [MDL number]
NY2774200
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

79705_FLUKA [DBID]
AIDS230598 [DBID]
AIDS-230598 [DBID]
BRN 0106324 [DBID]
CCRIS 4693 [DBID]
D167509_ALDRICH [DBID]
NSC 40798 [DBID]
NSC40798 [DBID]
U 21221 [DBID]
ZINC02504362 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-11492]
      Colorless Liquid Novochemy [NC-11492]
    • Safety:

      0 SynQuest 4H44-1-44
      10 Alfa Aesar A12217
      20/21/36/37/39 Novochemy [NC-11492]
      3 Alfa Aesar A12217
      36/37/38 Novochemy [NC-11492]
      60 Alfa Aesar A12217
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A12217
      GHS02 Biosynth W-106958
      GHS02; GHS07; GHS09 Novochemy [NC-11492]
      H226 Alfa Aesar A12217
      H226 Biosynth W-106958
      H332; H403 Novochemy [NC-11492]
      IRRITANT Matrix Scientific 074172
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A12217
      P305+P351+P338; P376; P270 Novochemy [NC-11492]
      R52/53 Novochemy [NC-11492]
      Warning Alfa Aesar A12217
      Warning Biosynth W-106958
      Warning Novochemy [NC-11492]
  • Gas Chromatography
    • Retention Index (Kovats):

      770 (estimated with error: 89) NIST Spectra mainlib_288389, replib_73048
      801 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 300878; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 325-328., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 110 C; CAS no: 300878; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 49(2), 2000, 321-324.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1135 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40 0C (5 min) ^ 4 0C/min -> 60 0C (5 min) ^ 8 0C/min -> 250 0C (3 min); CAS no: 300878; Active phase: HP-Innowax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Viegas, M.C.; Bassoli, D.G., Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax, Quim. Nova, 30(8), 2007, 2031-2034.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 144.1±9.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 31.1±0.0 °C
Index of Refraction: 1.449
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.70
ACD/KOC (pH 5.5): 105.38
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 105.38
Polar Surface Area: 26 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 98.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  119.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9083
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.794E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -2.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8107
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8349  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5144
   Biowin6 (MITI Non-Linear Model):   0.6122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0029
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  677 Pa (5.08 mm Hg)
  Log Koa (Koawin est  ): 3.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.43E-009 
       Octanol/air (Koa) model:  1.77E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-007 
       Mackay model           :  3.54E-007 
       Octanol/air (Koa) model:  1.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2905 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.57E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  235.3
      Log Koc:  2.372 

 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 = 0.308 (BCF = 2.033)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.356  hours
    Half-Life from Model Lake :      184.7  hours   (7.696 days)

 Removal In Wastewater Treatment:
    Total removal:               5.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                3.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            4.12         1000       
   Water     42.6            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0929          3.24e+003    0          
     Persistence Time: 279 hr




                    

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