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Search term: 62348-13-4 (Found by approved synonym)
ChemSpider 2D Image | Isoxazole-5-carbonyl chloride | C4H2ClNO2

Isoxazole-5-carbonyl chloride

  • Molecular FormulaC4H2ClNO2
  • Average mass131.517 Da
  • Monoisotopic mass130.977402 Da
  • ChemSpider ID2018365

More details:

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

1,2-Oxazol-5-carbonylchlorid [German] [ACD/IUPAC Name]
1,2-Oxazole-5-carbonyl chloride [ACD/IUPAC Name]
5-Isoxazolecarbonyl chloride [ACD/Index Name]
62348-13-4 [RN]
Chlorure de 1,2-oxazole-5-carbonyle [French] [ACD/IUPAC Name]
Isoxazole-5-carbonyl chloride
T5NOJ CVG [WLN]
21169-71-1 [RN]
5-(Chlorocarbonyl)-1,2-oxazole, 5-(Chloroformyl)isoxazole
5-(Chlorocarbonyl)-1,2-oxazole; 5-(Chloroformyl)isoxazole
More...

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

MFCD00067868 [DBID]
636231_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02170053 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar A14625
      34 Alfa Aesar A14625
      8 Alfa Aesar A14625
      Danger Alfa Aesar A14625
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A14625
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar A14625
      H314 Alfa Aesar A14625
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A14625
  • Gas Chromatography

    • Retention Index (Kovats):

      993 (estimated with error: 89) NIST Spectra mainlib_375987

    • Retention Index (Linear):

      918 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 62348134; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 213.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.7±19.8 °C
Index of Refraction: 1.497
Molar Refractivity: 26.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 30.96
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 30.96
Polar Surface Area: 43 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 91.9±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) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1  (Modified Grain method)
    Subcooled liquid VP: 1.18 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):  2.891e+005
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7939e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.584E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -4.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6849
   Biowin2 (Non-Linear Model)     :   0.7579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9085  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3373
   Biowin6 (MITI Non-Linear Model):   0.2629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  157 Pa (1.18 mm Hg)
  Log Koa (Koawin est  ): 3.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-008 
       Octanol/air (Koa) model:  1.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.89E-007 
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  8.87E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2955 E-12 cm3/molecule-sec
      Half-Life =     1.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.11E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.96
      Log Koc:  1.446 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      484.2  hours   (20.18 days)
    Half-Life from Model Lake :       5379  hours   (224.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.96            30.9         1000       
   Water     46.7            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0856          3.24e+003    0          
     Persistence Time: 356 hr

Click to predict properties on the Chemicalize site


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