ChemSpider 2D Image | MFCD01915516 | C20H20N4O4

MFCD01915516

  • Molecular FormulaC20H20N4O4
  • Average mass380.397 Da
  • Monoisotopic mass380.148468 Da
  • ChemSpider ID18301044

  • 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-methoxyphenyl)-, 2-[(1E)-(3-ethoxy-4-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
303108-12-5 [RN]
MFCD01915516
N'-[(E)-(3-Ethoxy-4-hydroxyphenyl)methylen]-3-(3-methoxyphenyl)-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Ethoxy-4-hydroxyphenyl)methylene]-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Éthoxy-4-hydroxyphényl)méthylène]-3-(3-méthoxyphényl)-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
(E)-N'-(3-ethoxy-4-hydroxybenzylidene)-5-(3-methoxyphenyl)-1H-pyrazole-3-carbohydrazide
1285507-57-4 [RN]
N'-(3-ETHOXY-4-HO-BENZYLIDENE)-3-(3-METHOXYPHENYL)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 103.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.88
    ACD/KOC (pH 5.5): 405.38
    ACD/LogD (pH 7.4): 2.24
    ACD/BCF (pH 7.4): 29.34
    ACD/KOC (pH 7.4): 385.11
    Polar Surface Area: 109 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 48.8±7.0 dyne/cm
    Molar Volume: 293.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-016  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  28.08
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.558E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -18.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9461
   Biowin2 (Non-Linear Model)     :   0.9531
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1413
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4093
 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):  6.93E-011 Pa (5.2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E+004 
       Octanol/air (Koa) model:  1.67E+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 = 113.4238 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 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    :  2.535E+004
      Log Koc:  4.404 

 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 = 1.246 (BCF = 17.63)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.36E+016  hours   (3.9E+015 days)
    Half-Life from Model Lake : 1.021E+018  hours   (4.255E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       3.36e-007       2.26         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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