ChemSpider 2D Image | 2-Furyl[5-(2-hydroxyphenyl)-3-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone | C19H15N3O3

2-Furyl[5-(2-hydroxyphenyl)-3-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID2244229

More details:






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

2-Furyl[5-(2-hydroxyphenyl)-3-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]methanon [German] [ACD/IUPAC Name]
2-Furyl[5-(2-hydroxyphenyl)-3-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone [ACD/IUPAC Name]
2-Furyl[5-(2-hydroxyphényl)-3-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-1-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, [4,5-dihydro-5-(2-hydroxyphenyl)-3-(3-pyridinyl)-1H-pyrazol-1-yl]-2-furanyl- [ACD/Index Name]
2-[1-(2-furoyl)-3-(3-pyridinyl)-4,5-dihydro-1H-pyrazol-5-yl]phenol
830349-77-4 [RN]
furan-2-yl(5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)methanone
furan-2-yl-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
furan-2-yl[5-(2-hydroxyphenyl)-3-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
Furan-2-yl-[5-(2-hydroxy-phenyl)-3-pyridin-3-yl-4,5-dihydro-pyrazol-1-yl]-methanone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 485.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 247.2±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.80
ACD/KOC (pH 5.5): 235.35
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.66
ACD/KOC (pH 7.4): 248.99
Polar Surface Area: 79 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 245.6±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-011  (Modified Grain method)
    Subcooled liquid VP: 3.64E-009 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):  63.49
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5501
   Biowin2 (Non-Linear Model)     :   0.0791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3877  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1485
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4212
 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):  4.85E-007 Pa (3.64E-009 mm Hg)
  Log Koa (Koawin est  ): 18.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.18 
       Octanol/air (Koa) model:  1.2E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.1455 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.282 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.396E+005
      Log Koc:  5.806 

 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 = 1.707 (BCF = 50.92)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+014  hours   (6.608E+012 days)
    Half-Life from Model Lake :  1.73E+015  hours   (7.209E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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-008       2.56         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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