ChemSpider 2D Image | MFCD01027855 | C26H21N3O2

MFCD01027855

  • Molecular FormulaC26H21N3O2
  • Average mass407.464 Da
  • Monoisotopic mass407.163391 Da
  • ChemSpider ID12641944
  • Double-bond stereo - Double-bond stereo


More details:






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

3-(9H-Carbazol-9-yl)-N'-[(E)-(2-hydroxy-1-naphthyl)methylen]propanhydrazid [German] [ACD/IUPAC Name]
3-(9H-Carbazol-9-yl)-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]propanehydrazide [ACD/IUPAC Name]
3-(9H-Carbazol-9-yl)-N'-[(E)-(2-hydroxy-1-naphtyl)méthylène]propanehydrazide [French] [ACD/IUPAC Name]
9H-Carbazole-9-propanoic acid, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
MFCD01027855
(E)-3-(9H-carbazol-9-yl)-N'-((2-hydroxynaphthalen-1-yl)methylene)propanehydrazide
3-(9H-carbazol-9-yl)-N'-[(2-hydroxy-1-naphthyl)methylene]propanohydrazide
3-(9H-carbazol-9-yl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]propanehydrazide
364054-32-0 [RN]
3-Carbazol-9-yl-propionic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.675
Molar Refractivity: 121.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 5.59
ACD/BCF (pH 5.5): 10365.58
ACD/KOC (pH 5.5): 26037.73
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8490.47
ACD/KOC (pH 7.4): 21327.59
Polar Surface Area: 67 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 323.0±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-017  (Modified Grain method)
    Subcooled liquid VP: 6.46E-014 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):  0.01031
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.692E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -16.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.1337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2995  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2317
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3341
 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):  8.61E-012 Pa (6.46E-014 mm Hg)
  Log Koa (Koawin est  ): 22.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E+005 
       Octanol/air (Koa) model:  3.95E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.2783 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.036E+007
      Log Koc:  7.905 

 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 = 3.715 (BCF = 5186)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+015  hours   (6.035E+013 days)
    Half-Life from Model Lake :  1.58E+016  hours   (6.583E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000107        1.45         1000       
   Water     4.31            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  41.8            8.1e+003     0          
     Persistence Time: 3.04e+003 hr




                    

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