ChemSpider 2D Image | MFCD05150680 | C18H14N2O4

MFCD05150680

  • Molecular FormulaC18H14N2O4
  • Average mass322.315 Da
  • Monoisotopic mass322.095367 Da
  • ChemSpider ID2050113

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl- [ACD/Index Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
618383-01-0 [RN]
Acide 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phényl-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
MFCD05150680
[618383-01-0] [RN]
3-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-1-phenyl-1H-pyrazole-5-carboxylic acid
3-(2,3-Dihydrobenzo[b][1,4]dioxin-7-yl)-1-phenyl-1H-pyrazole-5-carboxylic acid
5-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-2-PHENYLPYRAZOLE-3-CARBOXYLIC ACID
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 563.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 294.6±30.1 °C
Index of Refraction: 1.674
Molar Refractivity: 86.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.03
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 74 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 231.3±7.0 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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-008 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):  8.993
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1831 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 :   3.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.999E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -14.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1629
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4805  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6341
   Biowin6 (MITI Non-Linear Model):   0.4664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5770
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 18.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  6.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2994 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.907 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  712.7
      Log Koc:  2.853 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.285E+013  hours   (1.369E+012 days)
    Half-Life from Model Lake : 3.583E+014  hours   (1.493E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       2.45e-008       3.81         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement