ChemSpider 2D Image | Benzoxazole | C7H5NO

Benzoxazole

  • Molecular FormulaC7H5NO
  • Average mass119.121 Da
  • Monoisotopic mass119.037117 Da
  • ChemSpider ID8873

More details:



Featured data source



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

1,3-Benzoxazol [German] [ACD/IUPAC Name]
1,3-Benzoxazole [ACD/IUPAC Name]
1,3-Benzoxazole [French] [ACD/IUPAC Name]
273-53-0 [RN]
Benzoxazole [ACD/Index Name] [Wiki]
(Methylenedioxy)benzene
1, 3-Benzodioxole
1,3-dioxaindan
1,3-Dioxindan
More...

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

AI3-05743 [DBID]
AI3-30574 [DBID]
B11702_ALDRICH [DBID]
BRN 0115506 [DBID]
ghl.PDMitscherleg0.1027 [DBID]
MFCD00005765 [DBID]
NSC 30095 [DBID]
NSC 3982 [DBID]
NSC30095 [DBID]
NSC3982 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11/22/2013 12:00:00 AM Alfa Aesar A17489
      11-22 Alfa Aesar A17489
      16-36 Alfa Aesar A17489
      22-Nov Alfa Aesar A17489
      4.1 Alfa Aesar A17489
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17489
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A17489
      H228-H302 Alfa Aesar A17489
      Highly Flammable/Harmful/Irritant/Keep Cold SynQuest 4H56-1-X6, 60014
      IRRITANT Matrix Scientific 075448
      P210-P280-P240-P241-P301+P312-P501a Alfa Aesar A17489
      Warning Alfa Aesar A17489
  • Gas Chromatography
    • Retention Index (Kovats):

      1056 (estimated with error: 89) NIST Spectra mainlib_125340, replib_44602, replib_227844
    • Retention Index (Normal Alkane):

      1067 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 273530; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Comparison of volatile generation in serine/threonine/glutamine-ribose/glucose/fructose model systems, J. Agric. Food Chem., 47, 1999, 643-647., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; CAS no: 273530; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Chen, J.; Ho, C.-T., Volatile compounds generated in serine-monosaccharide model systems, J. Agric. Food Chem., 46(4), 1998, 1518-1522.) NIST Spectra nist ri
      1733 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.30 mm; Column length: 39 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; CAS no: 273530; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Normal alkane RI; Authors: Liardon, R.; Ledermann, S., volatile components of fermented soya hydrolysate. II. Composition of basic fraction, Z. Lebensm. Unters. Forsch., 170(3), 1980, 208-213.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 182.5±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 65.3±14.6 °C
Index of Refraction: 1.609
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.69
ACD/BCF (pH 5.5): 11.34
ACD/KOC (pH 5.5): 197.97
ACD/LogD (pH 7.4): 1.69
ACD/BCF (pH 7.4): 11.34
ACD/KOC (pH 7.4): 197.98
Polar Surface Area: 26 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 99.6±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) =  1.72
    Log Kow (Exper. database match) =  1.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.687  (Modified Grain method)
    MP  (exp database):  31 deg C
    BP  (exp database):  182.5 deg C
    Subcooled liquid VP: 0.777 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):  4435
       log Kow used: 1.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8340 mg/L (20 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2879.1 mg/L
    Wat Sol (Exper. database match) =  8340.00
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (exp database)
  Log Kaw used:  -4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6908
   Biowin2 (Non-Linear Model)     :   0.7887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.4225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  104 Pa (0.777 mm Hg)
  Log Koa (Koawin est  ): 6.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9E-008 
       Octanol/air (Koa) model:  3.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.05E-006 
       Mackay model           :  2.32E-006 
       Octanol/air (Koa) model:  2.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0000 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.261 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 0.524 (BCF = 3.344)
       log Kow used: 1.59 (expkow database)

 Volatilization from Water:
    Henry LC:  6.87E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      931.3  hours   (38.8 days)
    Half-Life from Model Lake : 1.025E+004  hours   (427.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            28.5         1000       
   Water     35.5            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 419 hr




                    

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