ChemSpider 2D Image | 5-(4-chlorophenyl)isoxazole-3-carbonyl chloride | C10H5Cl2NO2

5-(4-chlorophenyl)isoxazole-3-carbonyl chloride

  • Molecular FormulaC10H5Cl2NO2
  • Average mass242.058 Da
  • Monoisotopic mass240.969727 Da
  • ChemSpider ID4985817

More details:

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

3-Isoxazolecarbonyl chloride, 5-(4-chlorophenyl)- [ACD/Index Name]
5-(4-Chlorophenyl)-1,2-oxazole-3-carbonyl chloride [ACD/IUPAC Name]
5-(4-chlorophenyl)isoxazole-3-carbonyl chloride
5-(4-Chlorphenyl)-1,2-oxazol-3-carbonylchlorid [German] [ACD/IUPAC Name]
50872-45-2 [RN]
Chlorure de 5-(4-chlorophényl)-1,2-oxazole-3-carbonyle [French] [ACD/IUPAC Name]
5-(4-chlorophenyl)-isoxazole-3-carbonyl chloride
5-(4-Chloro-phenyl)-isoxazole-3-carbonyl chloride
AC1O5K0M
AGN-PC-0LU659
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 13527876 [DBID]
MFCD04969970 [DBID]
ZINC02537751 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 396.4±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 193.5±25.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 108.95
    ACD/KOC (pH 5.5): 999.67
    ACD/LogD (pH 7.4): 2.98
    ACD/BCF (pH 7.4): 108.95
    ACD/KOC (pH 7.4): 999.67
    Polar Surface Area: 43 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 169.1±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  817.8 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 :   7.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.899E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -5.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4499
   Biowin2 (Non-Linear Model)     :   0.0799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0393
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 7.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  8.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.000716 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8986 E-12 cm3/molecule-sec
      Half-Life =     1.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1710
      Log Koc:  3.233 

 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 = 0.891 (BCF = 7.785)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.156E+004  hours   (481.7 days)
    Half-Life from Model Lake : 1.263E+005  hours   (5261 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       0.507           43.5         1000       
   Water     24.3            900          1000       
   Soil      75.1            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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