ChemSpider 2D Image | 4-[(E)-({5-[(4-Chlorophenoxy)methyl]-2-furyl}methylene)amino]-N-(2-furylmethyl)-1-methyl-1H-pyrazole-5-carboxamide | C22H19ClN4O4

4-[(E)-({5-[(4-Chlorophenoxy)methyl]-2-furyl}methylene)amino]-N-(2-furylmethyl)-1-methyl-1H-pyrazole-5-carboxamide

  • Molecular FormulaC22H19ClN4O4
  • Average mass438.864 Da
  • Monoisotopic mass438.109497 Da
  • ChemSpider ID4047766

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxamide, 4-[[(1E)-[5-[(4-chlorophenoxy)methyl]-2-furanyl]methylene]amino]-N-(2-furanylmethyl)-1-methyl- [ACD/Index Name]
4-[(E)-({5-[(4-Chlorophenoxy)methyl]-2-furyl}methylene)amino]-N-(2-furylmethyl)-1-methyl-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
4-[(E)-({5-[(4-Chlorophénoxy)méthyl]-2-furyl}méthylène)amino]-N-(2-furylméthyl)-1-méthyl-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
4-[(E)-({5-[(4-Chlorphenoxy)methyl]-2-furyl}methylen)amino]-N-(2-furylmethyl)-1-methyl-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
4-{[(E)-{5-[(4-Chlorophenoxy)methyl]-2-furyl}methylene]amino}-N-(2-furylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
(E)-4-(((5-((4-chlorophenoxy)methyl)furan-2-yl)methylene)amino)-N-(furan-2-ylmethyl)-1-methyl-1H-pyrazole-5-carboxamide
[4-((1E)-2-{5-[(4-chlorophenoxy)methyl](2-furyl)}-1-azavinyl)-1-methylpyrazol-5-yl]-N-(2-furylmethyl)carboxamide
1005621-05-5 [RN]
4-[(E)-({5-[(4-CHLOROPHENOXY)METHYL]FURAN-2-YL}METHYLIDENE)AMINO]-N-[(FURAN-2-YL)METHYL]-1-METHYL-1H-PYRAZOLE-5-CARBOXAMIDE
4-[(E)-{[5-(4-CHLOROPHENOXYMETHYL)FURAN-2-YL]METHYLIDENE}AMINO]-N-(FURAN-2-YLMETHYL)-2-METHYLPYRAZOLE-3-CARBOXAMIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 688.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 370.1±31.5 °C
    Index of Refraction: 1.641
    Molar Refractivity: 116.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 182.48
    ACD/KOC (pH 5.5): 1445.95
    ACD/LogD (pH 7.4): 3.28
    ACD/BCF (pH 7.4): 182.53
    ACD/KOC (pH 7.4): 1446.33
    Polar Surface Area: 95 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 322.5±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-013  (Modified Grain method)
    Subcooled liquid VP: 9.06E-011 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):  0.2286
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7514 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.593E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -13.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.4258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9104  (months      )
   Biowin4 (Primary Survey Model) :   3.3318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3040
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9715
 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):  1.21E-008 Pa (9.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  5.77E+005 
   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 = 217.1028 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 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    :  5.124E+005
      Log Koc:  5.710 

 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 = 2.802 (BCF = 634.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.324E+012  hours   (1.385E+011 days)
    Half-Life from Model Lake : 3.626E+013  hours   (1.511E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       2.78e-005       1.18         1000       
   Water     7.57            1.44e+003    1000       
   Soil      84              2.88e+003    1000       
   Sediment  8.39            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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