ChemSpider 2D Image | Methyl 6-(1,3-benzodioxol-5-yl)-3-methyl[1,2]oxazolo[5,4-b]pyridine-4-carboxylate | C16H12N2O5

Methyl 6-(1,3-benzodioxol-5-yl)-3-methyl[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

  • Molecular FormulaC16H12N2O5
  • Average mass312.277 Da
  • Monoisotopic mass312.074615 Da
  • ChemSpider ID7126310

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

6-(1,3-Benzodioxol-5-yl)-3-méthyl[1,2]oxazolo[5,4-b]pyridine-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Isoxazolo[5,4-b]pyridine-4-carboxylic acid, 6-(1,3-benzodioxol-5-yl)-3-methyl-, methyl ester [ACD/Index Name]
Methyl 6-(1,3-benzodioxol-5-yl)-3-methyl[1,2]oxazolo[5,4-b]pyridine-4-carboxylate [ACD/IUPAC Name]
Methyl-6-(1,3-benzodioxol-5-yl)-3-methyl[1,2]oxazolo[5,4-b]pyridin-4-carboxylat [German] [ACD/IUPAC Name]
873813-37-7 [RN]
AC1PF950
AGN-PC-0MIVFP
AKOS005168165
HMS1730L16
MCULE-9638463798
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07718853 [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: 510.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.6±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 79.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 28.41
    ACD/KOC (pH 5.5): 381.98
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 28.41
    ACD/KOC (pH 7.4): 381.98
    Polar Surface Area: 84 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 223.4±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.97E-007 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):  34.68
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.543E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -12.726  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0915
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6118
   Biowin6 (MITI Non-Linear Model):   0.4123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4109
 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):  5.29E-005 Pa (3.97E-007 mm Hg)
  Log Koa (Koawin est  ): 15.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0567 
       Octanol/air (Koa) model:  1.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.672 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6374 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9270
      Log Koc:  3.967 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.533 (BCF = 34.15)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.249E+011  hours   (9.372E+009 days)
    Half-Life from Model Lake : 2.454E+012  hours   (1.022E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       1.37e-007       6.48         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.242           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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