ChemSpider 2D Image | 4-(1,3-Benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid | C19H16N2O6

4-(1,3-Benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

  • Molecular FormulaC19H16N2O6
  • Average mass368.340 Da
  • Monoisotopic mass368.100830 Da
  • ChemSpider ID13007150

More details:

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

1H-pyrazole-3-carboxylic acid, 4-(1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-
1H-Pyrazole-5-carboxylic acid, 4-(1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)- [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
4-(1,3-Benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
4-(1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-3-carboxylic acid
4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID
Acide 4-(1,3-benzodioxol-5-yl)-3-(5-éthyl-2,4-dihydroxyphényl)-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
1H-PYRAZOLE-3-CARBOXYLIC ACID,4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4-DIHYDROXYPHENYL)-
374699-77-1 [RN]
4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
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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: 620.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 328.8±31.5 °C
Index of Refraction: 1.697
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 244.9±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-017  (Modified Grain method)
    Subcooled liquid VP: 3.04E-014 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):  15.12
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5382 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.516E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -21.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2992
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3947  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5177
   Biowin6 (MITI Non-Linear Model):   0.2127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8206
 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):  4.05E-012 Pa (3.04E-014 mm Hg)
  Log Koa (Koawin est  ): 25.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E+005 
       Octanol/air (Koa) model:  3.94E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.0891 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3374
      Log Koc:  3.528 

 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: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.812E+020  hours   (7.552E+018 days)
    Half-Life from Model Lake : 1.977E+021  hours   (8.238E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       2.66e-009       1.26         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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