ChemSpider 2D Image | MFCD05181565 | C12H10N2O3

MFCD05181565

  • Molecular FormulaC12H10N2O3
  • Average mass230.219 Da
  • Monoisotopic mass230.069138 Da
  • ChemSpider ID6331795

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

1006482-46-7 [RN]
1H-Pyrazole-4-carboxaldehyde, 5-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazole-4-carbaldehyde
MFCD05181565
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbaldehyde
3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1H-pyrazole-4-carbaldehyde
3-?(2,?3-?dihydro-?1,?4-?benzodioxin-?6-?yl)?-1H-?Pyrazole-?4-?carboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06658186 [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: 498.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.3±28.7 °C
    Index of Refraction: 1.651
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.18
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.93
    ACD/KOC (pH 5.5): 124.46
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.93
    ACD/KOC (pH 7.4): 124.42
    Polar Surface Area: 64 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 65.6±3.0 dyne/cm
    Molar Volume: 166.8±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-008  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  1333
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1022.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -10.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1864
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8665  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9014
   Biowin6 (MITI Non-Linear Model):   0.9022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6929
 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):  0.000308 Pa (2.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00974 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.26 
       Mackay model           :  0.438 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.2533 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.683 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  42.54
      Log Koc:  1.629 

 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 = 0.524 (BCF = 3.34)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.15E+008  hours   (3.396E+007 days)
    Half-Life from Model Lake : 8.891E+009  hours   (3.705E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  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       1.75e-005       3.37         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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