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ChemSpider 2D Image | 1-(4-Methoxyphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid | C15H13N3O3

1-(4-Methoxyphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC15H13N3O3
  • Average mass283.282 Da
  • Monoisotopic mass283.095703 Da
  • ChemSpider ID2344323

More details:






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

1-(4-Methoxyphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
1-(4-Methoxyphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
116834-10-7 [RN]
1H-Pyrazole-4-carboxylic acid, 1-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)- [ACD/Index Name]
Acide 1-(4-méthoxyphényl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
MFCD01693496 [MDL number]
1-(4-METHOXYPHENYL)-5-(PYRROL-1-YL)PYRAZOLE-4-CARBOXYLIC ACID
1-(4-Methoxy-phenyl)-5-pyrrol-1-yl-1H-pyrazole-4-carboxylic acid
1-(4-methoxyphenyl)-5-pyrrol-1-ylpyrazole-4-carboxylic acid
1H-pyrazole-4-carboxylic acid, 1-(4-methoxyphenyl)-5-(1H-pyrrol-1-yl)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 497.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.6±27.3 °C
Index of Refraction: 1.644
Molar Refractivity: 77.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.83
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 69 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 215.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-009  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  127.8
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.61 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 :   9.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -17.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9214
   Biowin2 (Non-Linear Model)     :   0.9748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5159
   Biowin6 (MITI Non-Linear Model):   0.3134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3412
 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):  3.33E-005 Pa (2.5E-007 mm Hg)
  Log Koa (Koawin est  ): 19.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.09 
       Octanol/air (Koa) model:  1.65E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.765 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7282 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  488.7
      Log Koc:  2.689 

 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: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+016  hours   (4.198E+014 days)
    Half-Life from Model Lake : 1.099E+017  hours   (4.58E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       4.61e-012       1.92         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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