ChemSpider 2D Image | MFCD01915602 | C21H20N4O2

MFCD01915602

  • Molecular FormulaC21H20N4O2
  • Average mass360.409 Da
  • Monoisotopic mass360.158630 Da
  • ChemSpider ID1269257
  • 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-(3-ethoxyphenyl)-, 2-[(1E,2E)-3-phenyl-2-propen-1-ylidene]hydrazide [ACD/Index Name]
3-(3-Ethoxyphenyl)-N'-[(1E,2E)-3-phenyl-2-propen-1-yliden]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(3-Ethoxyphenyl)-N'-[(1E,2E)-3-phenyl-2-propen-1-ylidene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(3-Éthoxyphényl)-N'-[(1E,2E)-3-phényl-2-propén-1-ylidène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
3-(3-ethoxyphenyl)-N'-[(E,2E)-3-phenyl-2-propenylidene]-1H-pyrazole-5-carbohydrazide
MFCD01915602
(E)-3-(3-ethoxyphenyl)-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
3-(3-ethoxyphenyl)-n-((1e,2e)-3-phenylallylidene)-1h-pyrazole-5-carbohydrazide
3-(3-ETHOXYPHENYL)-N'-(3-PHENYL-2-PROPENYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(3-ethoxyphenyl)-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]-1H-pyrazole-5-carbohydrazide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.607
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 408.73
ACD/KOC (pH 5.5): 2575.51
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 406.20
ACD/KOC (pH 7.4): 2559.52
Polar Surface Area: 79 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 306.7±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  2.268
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.927E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8360
   Biowin2 (Non-Linear Model)     :   0.8741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0712
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0885
 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):  7.24E-009 Pa (5.43E-011 mm Hg)
  Log Koa (Koawin est  ): 17.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  3.72E+004 
   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 = 135.5653 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 143.1653 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.328E+004
      Log Koc:  4.865 

 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 = 2.342 (BCF = 219.5)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.719E+011  hours   (3.216E+010 days)
    Half-Life from Model Lake : 8.421E+012  hours   (3.509E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.000304        1.29         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.32            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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