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ChemSpider 2D Image | N-{1-Ethyl-3-[(2-formylhydrazino)carbonyl]-1H-pyrazol-4-yl}formamide | C8H11N5O3

N-{1-Ethyl-3-[(2-formylhydrazino)carbonyl]-1H-pyrazol-4-yl}formamide

  • Molecular FormulaC8H11N5O3
  • Average mass225.205 Da
  • Monoisotopic mass225.086182 Da
  • ChemSpider ID3963824

More details:






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

1H-Pyrazole-3-carboxylic acid, 1-ethyl-4-(formylamino)-, 2-formylhydrazide [ACD/Index Name]
N-{1-Ethyl-3-[(2-formylhydrazino)carbonyl]-1H-pyrazol-4-yl}formamid [German] [ACD/IUPAC Name]
N-{1-Ethyl-3-[(2-formylhydrazino)carbonyl]-1H-pyrazol-4-yl}formamide [ACD/IUPAC Name]
N-{1-Éthyl-3-[(2-formylhydrazino)carbonyl]-1H-pyrazol-4-yl}formamide [French] [ACD/IUPAC Name]
{1-ethyl-3-[(2-formylhydrazino)carbonyl]-1H-pyrazol-4-yl}formamide
1005678-86-3 [RN]
N-[1-ethyl-3-(formamidocarbamoyl)pyrazol-4-yl]formamide
N-[1-ETHYL-3-(N`-FORMYLHYDRAZINECARBONYL)-1H-PYRAZOL-4-YL]FORMAMIDE
N-[1-ETHYL-3-(N`-FORMYLHYDRAZINECARBONYL)PYRAZOL-4-YL]FORMAMIDE
N-{1-ethyl-3-[(2-formylhydrazinyl)carbonyl]-1H-pyrazol-4-yl}formamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.641
    Molar Refractivity: 55.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): -1.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.97
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.96
    Polar Surface Area: 105 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 62.1±7.0 dyne/cm
    Molar Volume: 153.6±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) =  -1.89
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.31  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
        Subcooled liquid VP: 4.34E-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):  6.48e+004
           log Kow used: -1.89 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.98E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.340E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.89  (KowWin est)
      Log Kaw used:  -16.092  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.202
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8505
       Biowin2 (Non-Linear Model)     :   0.9243
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6473  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7282  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1462
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1192
     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):  5.79E-007 Pa (4.34E-009 mm Hg)
      Log Koa (Koawin est  ): 14.202
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.18 
           Octanol/air (Koa) model:  39.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 212.1013 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.605 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  10
          Log Koc:  1.000 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: -1.89 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.98E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.438E+014  hours   (1.849E+013 days)
        Half-Life from Model Lake : 4.841E+015  hours   (2.017E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       8.54e-009       1.21         1000       
       Water     46.5            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0892          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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