ChemSpider 2D Image | 1,3-Benzoxazole-5-carboxylic acid | C8H5NO3

1,3-Benzoxazole-5-carboxylic acid

  • Molecular FormulaC8H5NO3
  • Average mass163.130 Da
  • Monoisotopic mass163.026947 Da
  • ChemSpider ID10693329

More details:

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

1,3-Benzoxazol-5-carbonsäure [German] [ACD/IUPAC Name]
1,3-Benzoxazole-5-carboxylic acid [ACD/IUPAC Name]
15112-41-1 [RN]
5-Benzoxazolecarboxylic acid [ACD/Index Name]
Acide 1,3-benzoxazole-5-carboxylique [French] [ACD/IUPAC Name]
benzo[d]oxazole-5-carboxylic acid
MFCD09954950 [MDL number]
(5S,5aR,8aR,9R)-5-[[(4aR,7R,8R,8aS)-7,8-dihydroxy-2-(2-thienyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one
[15112-41-1] [RN]
1,3-benzoxazole-5-carboxylicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 350.1±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.8±3.0 kJ/mol
    Flash Point: 165.5±20.4 °C
    Index of Refraction: 1.661
    Molar Refractivity: 41.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.27
    ACD/LogD (pH 5.5): -0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.24
    ACD/LogD (pH 7.4): -1.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 16.4±0.5 10-24cm3
    Surface Tension: 67.5±3.0 dyne/cm
    Molar Volume: 112.1±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000548 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):  2848
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2808.7 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 :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8467
   Biowin2 (Non-Linear Model)     :   0.9575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9265  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6367
   Biowin6 (MITI Non-Linear Model):   0.6774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7199
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0731 Pa (0.000548 mm Hg)
  Log Koa (Koawin est  ): 10.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-005 
       Octanol/air (Koa) model:  0.0173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00148 
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8524 E-12 cm3/molecule-sec
      Half-Life =     2.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.25
      Log Koc:  1.941 

 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: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.419E+007  hours   (2.258E+006 days)
    Half-Life from Model Lake : 5.911E+008  hours   (2.463E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000284        66.6         1000       
   Water     27.8            360          1000       
   Soil      72.1            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 663 hr

    Click to predict properties on the Chemicalize site


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