ChemSpider 2D Image | Phenyl 6-chloro-2-oxo-1,3-benzoxazole-3(2H)-carboxylate | C14H8ClNO4

Phenyl 6-chloro-2-oxo-1,3-benzoxazole-3(2H)-carboxylate

  • Molecular FormulaC14H8ClNO4
  • Average mass289.671 Da
  • Monoisotopic mass289.014191 Da
  • ChemSpider ID796436

More details:

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

3(2H)-Benzoxazolecarboxylic acid, 6-chloro-2-oxo-, phenyl ester [ACD/Index Name]
6-Chloro-2-oxo-1,3-benzoxazole-3(2H)-carboxylate de phényle [French] [ACD/IUPAC Name]
Phenyl 6-chloro-2-oxo-1,3-benzoxazole-3(2H)-carboxylate [ACD/IUPAC Name]
Phenyl-6-chlor-2-oxo-1,3-benzoxazol-3(2H)-carboxylat [German] [ACD/IUPAC Name]
27087-40-7 [RN]
c14h8clno4
phenyl 6-chloro-2-oxo-1,3-benzoxazole-3-carboxylate
phenyl 6-chloro-2-oxobenzo[d]oxazole-3(2H)-carboxylate

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

ZINC00495147 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 418.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 207.0±29.3 °C
    Index of Refraction: 1.651
    Molar Refractivity: 70.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 379.52
    ACD/KOC (pH 5.5): 2442.43
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 379.52
    ACD/KOC (pH 7.4): 2442.43
    Polar Surface Area: 56 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 62.7±3.0 dyne/cm
    Molar Volume: 192.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.58E-006 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):  22.91
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3121 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6263
   Biowin2 (Non-Linear Model)     :   0.2390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0889
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3419
 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):  0.000344 Pa (2.58E-006 mm Hg)
  Log Koa (Koawin est  ): 7.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00872 
       Octanol/air (Koa) model:  7.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.24 
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  0.000577 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2237 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.325 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  242.7
      Log Koc:  2.385 

 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 = 1.815 (BCF = 65.27)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      644.6  hours   (26.86 days)
    Half-Life from Model Lake :       7175  hours   (299 days)

 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  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       0.129           3.06         1000       
   Water     18.2            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.769           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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