ChemSpider 2D Image | 5-(2,4-Dichlorophenyl)-1,2-oxazole-3-carboxylic acid | C10H5Cl2NO3

5-(2,4-Dichlorophenyl)-1,2-oxazole-3-carboxylic acid

  • Molecular FormulaC10H5Cl2NO3
  • Average mass258.058 Da
  • Monoisotopic mass256.964661 Da
  • ChemSpider ID1092086

More details:






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

3-Isoxazolecarboxylic acid, 5-(2,4-dichlorophenyl)- [ACD/Index Name]
5-(2,4-Dichlorophenyl)-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
5-(2,4-Dichlorphenyl)-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
Acide 5-(2,4-dichlorophényl)-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
[712348-40-8]
3-isoxazolecarboxylic acid, 5-(2,4-dichlorophenyl)
5-(2, 4-dichlorophenyl)-isoxazole-3-carboxylic acid
5-(2,4-dichlorophenyl)-3-isoxazolecarboxylic acid
5-(2,4-Dichlorophenyl)isoxazole-3-carboxylic acid
5-(2,4-Dichlorophenyl)-isoxazole-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04969804 [DBID]
NSC 620336 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [201032]
      IRRITANT Matrix Scientific 040719
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [201032]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 458.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.610
Molar Refractivity: 58.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 8.36
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 63 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 167.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.47E-005 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):  43.63
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.786E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -8.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4367
   Biowin2 (Non-Linear Model)     :   0.0941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1525  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3666
   Biowin6 (MITI Non-Linear Model):   0.0804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  0.00196 Pa (1.47E-005 mm Hg)
  Log Koa (Koawin est  ): 11.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00153 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0524 
       Mackay model           :  0.109 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4724 E-12 cm3/molecule-sec
      Half-Life =     3.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794.8
      Log Koc:  2.900 

 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: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.955E+007  hours   (8.147E+005 days)
    Half-Life from Model Lake : 2.133E+008  hours   (8.888E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.000389        73.9         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.395           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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