ChemSpider 2D Image | MFCD02076241 | C17H19N5O

MFCD02076241

  • Molecular FormulaC17H19N5O
  • Average mass309.366 Da
  • Monoisotopic mass309.158966 Da
  • ChemSpider ID12258049

  • 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-(1-methylethyl)-, 2-[(1E)-(2-methyl-1H-indol-3-yl)methylene]hydrazide [ACD/Index Name]
3-Isopropyl-N'-[(E)-(2-methyl-1H-indol-3-yl)methylen]-1H-pyrazol-5-carbohydrazid [German] [ACD/IUPAC Name]
3-Isopropyl-N'-[(E)-(2-methyl-1H-indol-3-yl)methylene]-1H-pyrazole-5-carbohydrazide [ACD/IUPAC Name]
3-Isopropyl-N'-[(E)-(2-méthyl-1H-indol-3-yl)méthylène]-1H-pyrazole-5-carbohydrazide [French] [ACD/IUPAC Name]
MFCD02076241
(E)-5-isopropyl-N'-((2-methyl-1H-indol-3-yl)methylene)-1H-pyrazole-3-carbohydrazide
1285541-96-9 [RN]
3-ISOPROPYL-N'-((2-METHYL-1H-INDOL-3-YL)METHYLENE)-1H-PYRAZOLE-5-CARBOHYDRAZIDE
N-[(1E)-2-(2-methylindol-3-yl)-1-azavinyl][3-(methylethyl)pyrazol-5-yl]carboxa mide
N-[(1E)-2-(2-methylindol-3-yl)-1-azavinyl][3-(methylethyl)pyrazol-5-yl]carboxamide
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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: 1.666
    Molar Refractivity: 88.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 60.26
    ACD/KOC (pH 5.5): 654.28
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 60.26
    ACD/KOC (pH 7.4): 654.28
    Polar Surface Area: 86 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 47.8±7.0 dyne/cm
    Molar Volume: 238.9±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-012  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  35.28
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.526 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.596E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -14.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.4427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3658  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1444
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2203
 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):  7.07E-008 Pa (5.3E-010 mm Hg)
  Log Koa (Koawin est  ): 17.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  4.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.8506 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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    :  2.18E+004
      Log Koc:  4.338 

 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 = 1.542 (BCF = 34.85)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.878E+012  hours   (3.699E+011 days)
    Half-Life from Model Lake : 9.685E+013  hours   (4.035E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       2.46e-006       1.04         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.247           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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