ChemSpider 2D Image | MFCD02074862 | C25H24N4O2

MFCD02074862

  • Molecular FormulaC25H24N4O2
  • Average mass412.484 Da
  • Monoisotopic mass412.189911 Da
  • ChemSpider ID5768794

  • 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-propoxyphenyl)-, 2-[(1E)-1-(2-naphthalenyl)ethylidene]hydrazide [ACD/Index Name]
MFCD02074862
N'-[(1E)-1-(2-Naphthyl)ethyliden]-3-(4-propoxyphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(2-Naphthyl)ethylidene]-3-(4-propoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(2-Naphtyl)éthylidène]-3-(4-propoxyphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
1285541-99-2 [RN]
5-(4-Propoxy-phenyl)-2H-pyrazole-3-carboxylic acid (1-naphthalen-2-yl-ethylidene)-hydrazide
N-((1E)-2-(2-naphthyl)-1-azaprop-1-enyl)[3-(4-propoxyphenyl)pyrazol-5-yl]carbo xamide
N-((1E)-2-(2-naphthyl)-1-azaprop-1-enyl)[3-(4-propoxyphenyl)pyrazol-5-yl]carboxamide
N'-(1-(2-NAPHTHYL)ETHYLIDENE)-3-(4-PROPOXYPHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04995262 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.631
    Molar Refractivity: 121.7±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.90
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2201.21
    ACD/KOC (pH 5.5): 8595.26
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2182.60
    ACD/KOC (pH 7.4): 8522.59
    Polar Surface Area: 79 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 341.6±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.1E-012 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):  0.01895
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -13.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6831
   Biowin2 (Non-Linear Model)     :   0.3542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2295  (months      )
   Biowin4 (Primary Survey Model) :   3.3297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1215
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2382
 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):  1.47E-010 Pa (1.1E-012 mm Hg)
  Log Koa (Koawin est  ): 19.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+004 
       Octanol/air (Koa) model:  1.81E+007 
   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 = 105.4224 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.294E+005
      Log Koc:  5.863 

 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 = 3.926 (BCF = 8438)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.497E+012  hours   (1.457E+011 days)
    Half-Life from Model Lake : 3.815E+013  hours   (1.59E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00145         2.44         1000       
   Water     2.4             1.44e+003    1000       
   Soil      49.5            2.88e+003    1000       
   Sediment  48.1            1.3e+004     0          
     Persistence Time: 5.15e+003 hr

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