ChemSpider 2D Image | MFCD01841376 | C25H22N4O4

MFCD01841376

  • Molecular FormulaC25H22N4O4
  • Average mass442.467 Da
  • Monoisotopic mass442.164093 Da
  • ChemSpider ID12215044
  • Double-bond stereo - Double-bond stereo


More details:






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

1H-Pyrazole-5-carboxylic acid, 3-[4-(phenylmethoxy)phenyl]-, 2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-[4-(Benzyloxy)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-[4-(Benzyloxy)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-[4-(Benzyloxy)phényl]-N'-[(E)-(4-hydroxy-3-méthoxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01841376
(E)-3-(4-(benzyloxy)phenyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
(E)-3-(4-(benzyloxy)phenyl)-N-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
(E)-5-(4-(benzyloxy)phenyl)-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-3-carbohydrazide
3-[4-(Benzyloxy)phenyl]-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-[4-(benzyloxy)phenyl]-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]-1H-pyrazole-5-carbohydrazide
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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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 319.18
ACD/KOC (pH 5.5): 2157.35
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 305.14
ACD/KOC (pH 7.4): 2062.45
Polar Surface Area: 109 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 346.1±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-018  (Modified Grain method)
    Subcooled liquid VP: 4.18E-015 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):  1.055
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -19.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0446
   Biowin2 (Non-Linear Model)     :   0.9807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1835  (months      )
   Biowin4 (Primary Survey Model) :   3.4082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1077
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1966
 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):  5.57E-013 Pa (4.18E-015 mm Hg)
  Log Koa (Koawin est  ): 23.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.38E+006 
       Octanol/air (Koa) model:  4.46E+010 
   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 =  95.7976 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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    :  5.529E+005
      Log Koc:  5.743 

 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 = 2.183 (BCF = 152.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.664E+018  hours   (6.935E+016 days)
    Half-Life from Model Lake : 1.816E+019  hours   (7.565E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       1.81e-006       2.68         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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