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Search term: MF = 'C_{5}H_{4}ClNO_{2}'
ChemSpider 2D Image | 2-Methyl-4-oxazolecarbonyl chloride | C5H4ClNO2

2-Methyl-4-oxazolecarbonyl chloride

  • Molecular FormulaC5H4ClNO2
  • Average mass145.544 Da
  • Monoisotopic mass144.993057 Da
  • ChemSpider ID13579237

More details:

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

2-Methyl-1,3-oxazol-4-carbonylchlorid [German] [ACD/IUPAC Name]
2-Methyl-1,3-oxazole-4-carbonyl chloride [ACD/IUPAC Name]
2-Methyl-4-oxazolecarbonyl chloride
4-Oxazolecarbonyl chloride, 2-methyl- [ACD/Index Name]
62348-22-5 [RN]
Chlorure de 2-méthyl-1,3-oxazole-4-carbonyle [French] [ACD/IUPAC Name]
2-methyl-1,3-oxazole-4-carbonylchloride
2-Methyloxazole-4-carbonyl chloride
4-Oxazolecarbonyl chloride, 2-methyl- (9CI)
4-OXAZOLECARBONYL CHLORIDE,2-METHYL-
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 193.9±13.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.0±3.0 kJ/mol
    Flash Point: 71.1±19.8 °C
    Index of Refraction: 1.498
    Molar Refractivity: 31.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.21
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.54
    ACD/LogD (pH 7.4): 0.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.54
    Polar Surface Area: 43 Å2
    Polarizability: 12.6±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 108.1±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) =  0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.474  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.297e+004
       log Kow used: 0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9126e+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 :   1.90E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.714E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (KowWin est)
  Log Kaw used:  -5.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7329
   Biowin2 (Non-Linear Model)     :   0.8204
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3288
   Biowin6 (MITI Non-Linear Model):   0.2229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3689
 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):  57.7 Pa (0.433 mm Hg)
  Log Koa (Koawin est  ): 5.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.2E-008 
       Octanol/air (Koa) model:  5.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-006 
       Mackay model           :  4.16E-006 
       Octanol/air (Koa) model:  4.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8380 E-12 cm3/molecule-sec
      Half-Life =     2.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.02E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  45.28
      Log Koc:  1.656 

 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: 0.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3719  hours   (155 days)
    Half-Life from Model Lake : 4.067E+004  hours   (1695 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23            53.1         1000       
   Water     42.3            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 437 hr

    Click to predict properties on the Chemicalize site


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