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ChemSpider 2D Image | 5-(1,3-Benzodioxol-5-yl)-1H-pyrazole | C10H8N2O2

5-(1,3-Benzodioxol-5-yl)-1H-pyrazole

  • Molecular FormulaC10H8N2O2
  • Average mass188.183 Da
  • Monoisotopic mass188.058578 Da
  • ChemSpider ID1219345

More details:

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

141791-06-2 [RN]
1H-Pyrazole, 5-(1,3-benzodioxol-5-yl)- [ACD/Index Name]
3-(Benzo[d][1,3]dioxol-5-yl)-1H-pyrazole
5-(1,3-Benzodioxol-5-yl)-1H-pyrazol [German] [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-1H-pyrazole [ACD/IUPAC Name]
5-(1,3-Benzodioxol-5-yl)-1H-pyrazole [French] [ACD/IUPAC Name]
[141791-06-2] [RN]
1H-pyrazole, 3-(1,3-benzodioxol-5-yl)
3-(1,3-benzodioxol-5-yl)-1H-pyrazole|1H-pyrazole, 3-(1,3-benzodioxol-5-yl)-
3-(1,3-dioxaindan-5-yl)-1H-pyrazole
More...

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

Bionet2_001154 [DBID]
ZINC01390251 [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: 407.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.4±3.0 kJ/mol
    Flash Point: 147.6±15.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 49.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.63
    ACD/KOC (pH 5.5): 237.42
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.65
    ACD/KOC (pH 7.4): 237.74
    Polar Surface Area: 47 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 64.7±3.0 dyne/cm
    Molar Volume: 137.4±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-006  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  1234
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.565E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -7.870  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9218
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6036
   Biowin6 (MITI Non-Linear Model):   0.6400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5950
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 9.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  0.00138 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.0994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0432 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.4
      Log Koc:  2.058 

 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 = 0.751 (BCF = 5.637)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.434E+006  hours   (1.014E+005 days)
    Half-Life from Model Lake : 2.655E+007  hours   (1.106E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0033          2.64         1000       
   Water     25.5            900          1000       
   Soil      74.5            1.8e+003     1000       
   Sediment  0.0862          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

    Click to predict properties on the Chemicalize site


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