ChemSpider 2D Image | MFCD01882912 | C18H23N5O

MFCD01882912

  • Molecular FormulaC18H23N5O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5281025

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-3-carboxylic acid, 5-cyclopropyl-, 2-[(1E)-[4-(diethylamino)phenyl]methylene]hydrazide [ACD/Index Name]
3-cyclopropyl-N'-{(E)-[4-(diethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
5-Cyclopropyl-N'-{(E)-[4-(diethylamino)phenyl]methylen}-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-Cyclopropyl-N'-{(E)-[4-(diethylamino)phenyl]methylene}-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-Cyclopropyl-N'-{(E)-[4-(diéthylamino)phényl]méthylène}-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
MFCD01882912
3-CYCLOPROPYL-N'-(4-(DIETHYLAMINO)BENZYLIDENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
3-cyclopropyl-N'-[4-(diethylamino)benzylidene]-1H-pyrazole-5-carbohydrazide
3-CYCLOPROPYL-N`-[(1E)-[4-(DIETHYLAMINO)PHENYL]METHYLIDENE]-1H-PYRAZOLE-5-CARBOHYDRAZIDE
5-CYCLOPROPYL-N`-[(1E)-[4-(DIETHYLAMINO)PHENYL]METHYLIDENE]-2H-PYRAZOLE-3-CARBOHYDRAZIDE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.74E-009 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):  11.98
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.969E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -12.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4420
   Biowin2 (Non-Linear Model)     :   0.0370
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1504  (months      )
   Biowin4 (Primary Survey Model) :   3.0217  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1801
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1114
 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):  3.65E-007 Pa (2.74E-009 mm Hg)
  Log Koa (Koawin est  ): 15.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21 
       Octanol/air (Koa) model:  1.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2622 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4548
      Log Koc:  3.658 

 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 = 1.880 (BCF = 75.8)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.342E+011  hours   (5.592E+009 days)
    Half-Life from Model Lake : 1.464E+012  hours   (6.1E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       1.9e-005        1.14         1000       
   Water     9.52            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.561           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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