Found 8777 results

Search term: MF = 'C_{20}H_{21}N_{5}O_{2}'
ChemSpider 2D Image | MFCD02050554 | C20H21N5O2

MFCD02050554

  • Molecular FormulaC20H21N5O2
  • Average mass363.413 Da
  • Monoisotopic mass363.169525 Da
  • ChemSpider ID7868769

  • 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-(4-pyridinyl)ethylidene]hydrazide [ACD/Index Name]
3-(4-Propoxyphenyl)-N'-[(1E)-1-(4-pyridinyl)ethyliden]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-(4-Propoxyphenyl)-N'-[(1E)-1-(4-pyridinyl)ethylidene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-(4-Propoxyphényl)-N'-[(1E)-1-(4-pyridinyl)éthylidène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
403659-19-8 [RN]
MFCD02050554
3-(4-PROPOXYPHENYL)-N'-(1-(4-PYRIDINYL)ETHYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-(4-Propoxyphenyl)-N'-(1-(pyridin-4-yl)ethylidene)-1H-pyrazole-5-carbohydrazide
3-(4-propoxyphenyl)-N'-[(1E)-1-(pyridin-4-yl)ethylidene]-1H-pyrazole-5-carbohydrazide
3-(4-propoxyphenyl)-N-[(E)-1-pyridin-4-ylethylideneamino]-1H-pyrazole-5-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01860187 [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: 1.626
    Molar Refractivity: 104.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 38.99
    ACD/KOC (pH 5.5): 475.15
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.83
    ACD/KOC (pH 7.4): 485.39
    Polar Surface Area: 92 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 46.9±7.0 dyne/cm
    Molar Volume: 294.5±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  3.972
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -15.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5519
   Biowin2 (Non-Linear Model)     :   0.1763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1238  (months      )
   Biowin4 (Primary Survey Model) :   3.3818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0337
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6891
 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):  7.83E-009 Pa (5.87E-011 mm Hg)
  Log Koa (Koawin est  ): 19.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  5.74E+006 
   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 =  58.6500 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.188 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    :  6.569E+004
      Log Koc:  4.817 

 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 = 2.106 (BCF = 127.5)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.448E+014  hours   (1.02E+013 days)
    Half-Life from Model Lake :  2.67E+015  hours   (1.113E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       5.89e-007       4.38         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.1             1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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