ChemSpider 2D Image | MFCD02050267 | C21H22N4O3

MFCD02050267

  • Molecular FormulaC21H22N4O3
  • Average mass378.424 Da
  • Monoisotopic mass378.169189 Da
  • ChemSpider ID12268362
  • 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-ethylphenyl)-, 2-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
MFCD02050267
N'-[(E)-(3-Ethoxy-2-hydroxyphenyl)methylen]-3-(4-ethylphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Ethoxy-2-hydroxyphenyl)methylene]-3-(4-ethylphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Éthoxy-2-hydroxyphényl)méthylène]-3-(4-éthylphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3-ethoxy-2-hydroxybenzylidene)-5-(4-ethylphenyl)-1H-pyrazole-3-carbohydrazide
403650-62-4 [RN]
c21h22n4o3
N'-(3-ETHOXY-2-HYDROXYBENZYLIDENE)-3-(4-ETHYL-PH)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N-[(1E)-2-(3-ethoxy-2-hydroxyphenyl)-1-azavinyl][3-(4-ethylphenyl)pyrazol-5-yl ]carboxamide
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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: 1.621
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 445.88
ACD/KOC (pH 5.5): 2740.21
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 412.90
ACD/KOC (pH 7.4): 2537.58
Polar Surface Area: 100 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 303.1±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-016  (Modified Grain method)
    Subcooled liquid VP: 5.35E-013 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):  1.066
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.232E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -16.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8698
   Biowin2 (Non-Linear Model)     :   0.7972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1037
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1095
 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):  7.13E-011 Pa (5.35E-013 mm Hg)
  Log Koa (Koawin est  ): 21.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+004 
       Octanol/air (Koa) model:  3.16E+008 
   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 =  80.4647 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.595 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    :  1.138E+005
      Log Koc:  5.056 

 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 = 2.538 (BCF = 345)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.784E+015  hours   (1.577E+014 days)
    Half-Life from Model Lake : 4.128E+016  hours   (1.72E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       6.95e-006       3.19         1000       
   Water     10.6            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  4               8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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