ChemSpider 2D Image | 3-aminoindol-2-carbohydrazide | C9H10N4O

3-aminoindol-2-carbohydrazide

  • Molecular FormulaC9H10N4O
  • Average mass190.202 Da
  • Monoisotopic mass190.085464 Da
  • ChemSpider ID140137

More details:






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

110963-29-6 [RN]
1H-Indole-2-carboxylic acid, 3-amino-, hydrazide [ACD/Index Name]
3-Amino-1H-indol-2-carbohydrazid [German] [ACD/IUPAC Name]
3-Amino-1H-indole-2-carbohydrazide [ACD/IUPAC Name]
3-Amino-1H-indole-2-carbohydrazide [French] [ACD/IUPAC Name]
3-aminoindol-2-carbohydrazide
123-12-6 [RN]
3-(4-Methoxyphenyl)-1,4,7-triazaspiro[4.5]dec-3-en-2-one [ACD/IUPAC Name]
6F-945
aminoindolecarbohydrazide
More...

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

N733MJS98E [DBID]
CCRIS 4537 [DBID]
UNII:N733MJS98E [DBID]
UNII-N733MJS98E [DBID]
ZINC00169609 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.781
    Molar Refractivity: 55.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 6
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): -0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 17.76
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.01
    Polar Surface Area: 97 Å2
    Polarizability: 21.9±0.5 10-24cm3
    Surface Tension: 84.3±3.0 dyne/cm
    Molar Volume: 131.7±3.0 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) =  -0.48
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  450.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  189.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  9.06E-009  (Modified Grain method)
        Subcooled liquid VP: 4.79E-007 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):  6176
           log Kow used: -0.48 (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:
           Aromatic Amines
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.37E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.671E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.48  (KowWin est)
      Log Kaw used:  -16.658  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.178
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4232
       Biowin2 (Non-Linear Model)     :   0.1681
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6439  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4649  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3515
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1765
     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):  6.39E-005 Pa (4.79E-007 mm Hg)
      Log Koa (Koawin est  ): 16.178
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.047 
           Octanol/air (Koa) model:  3.7E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.629 
           Mackay model           :  0.79 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 205.5000 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.625 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.709 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1012
          Log Koc:  3.005 
    
     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: -0.48 (estimated)
    
     Volatilization from Water:
        Henry LC:  5.37E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.504E+015  hours   (6.265E+013 days)
        Half-Life from Model Lake :  1.64E+016  hours   (6.835E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       2.51e-011       1.25         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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