ChemSpider 2D Image | 3-Amino-N'-[(E)-phenylmethylene]-1H-indole-2-carbohydrazide | C16H14N4O

3-Amino-N'-[(E)-phenylmethylene]-1H-indole-2-carbohydrazide

  • Molecular FormulaC16H14N4O
  • Average mass278.309 Da
  • Monoisotopic mass278.116760 Da
  • ChemSpider ID7851722

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-2-carboxylic acid, 3-amino-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
3-Amino-N'-[(E)-phenylmethylen]-1H-indol-2-carbohydrazid [German] [ACD/IUPAC Name]
3-Amino-N'-[(E)-phenylmethylene]-1H-indole-2-carbohydrazide [ACD/IUPAC Name]
3-Amino-N'-[(E)-phénylméthylène]-1H-indole-2-carbohydrazide [French] [ACD/IUPAC Name]
135086-99-6 [RN]
2-Benzyliden-1-(3-aminoindol)-2-carbohydrazide
3-Amino-5H-1,2,3-triazin(5,4-b)indol-4-one

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

CCRIS 4538 [DBID]

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: 1.681
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.31
ACD/KOC (pH 5.5): 558.22
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.40
ACD/KOC (pH 7.4): 559.28
Polar Surface Area: 83 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 212.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-011  (Modified Grain method)
    Subcooled liquid VP: 4.15E-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):  371.2
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.73 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 :   2.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -14.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.2590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4712  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3427  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2093
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0493
 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):  5.53E-007 Pa (4.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42 
       Octanol/air (Koa) model:  1.84E+004 
   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 = 212.0659 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    :  7.51E+004
      Log Koc:  4.876 

 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 = 0.783 (BCF = 6.068)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+013  hours   (1.464E+012 days)
    Half-Life from Model Lake : 3.833E+014  hours   (1.597E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       8.83e-008       1.21         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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