ChemSpider 2D Image | MFCD01827289 | C15H16N4O3

MFCD01827289

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID11141070
  • 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-cyclopropyl-, [(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazide
1H-Pyrazole-5-carboxylic acid, 3-cyclopropyl-, 2-[(1E)-(4-hydroxy-3-methoxyphenyl)methylene]hydrazide [ACD/Index Name]
3-Cyclopropyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-Cyclopropyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-Cyclopropyl-N'-[(E)-(4-hydroxy-3-méthoxyphényl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
5-cyclopropyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylidene]-1H-pyrazole-3-carbohydrazide
MFCD01827289
(E)-5-cyclopropyl-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-3-carbohydrazide
1285602-04-1 [RN]
3-cyclopropyl-N'-(4-hydroxy-3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 79.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.65
ACD/KOC (pH 5.5): 149.29
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.48
ACD/KOC (pH 7.4): 146.03
Polar Surface Area: 100 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 207.6±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-012  (Modified Grain method)
    Subcooled liquid VP: 2.78E-010 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):  597.4
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7824 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -16.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9070
   Biowin2 (Non-Linear Model)     :   0.9226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4627  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1314
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3452
 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):  3.71E-008 Pa (2.78E-010 mm Hg)
  Log Koa (Koawin est  ): 17.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.9 
       Octanol/air (Koa) model:  1.2E+005 
   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 =  79.6469 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.612 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    :  3078
      Log Koc:  3.488 

 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 = 0.482 (BCF = 3.034)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.865E+014  hours   (2.444E+013 days)
    Half-Life from Model Lake : 6.398E+015  hours   (2.666E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       9.56e-008       3.22         1000       
   Water     32.1            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement