ChemSpider 2D Image | 9-Ethyl-3-{(E)-[(4-nitrophenyl)hydrazono]methyl}-9H-carbazole | C21H18N4O2

9-Ethyl-3-{(E)-[(4-nitrophenyl)hydrazono]methyl}-9H-carbazole

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID4494932
  • Double-bond stereo - Double-bond stereo


More details:






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

9-Ethyl-3-{(E)-[(4-nitrophenyl)hydrazono]methyl}-9H-carbazol [German] [ACD/IUPAC Name]
9-Ethyl-3-{(E)-[(4-nitrophenyl)hydrazono]methyl}-9H-carbazole [ACD/IUPAC Name]
9-Éthyl-3-{(E)-[(4-nitrophényl)hydrazono]méthyl}-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole-3-carboxaldehyde, 9-ethyl-, 2-(4-nitrophenyl)hydrazone [ACD/Index Name]
[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](4-nitrophenyl)amine
304479-15-0 [RN]
9-ETHYL-3-[(1E)-[2-(4-NITROPHENYL)HYDRAZIN-1-YLIDENE]METHYL]-9H-CARBAZOLE
9-ETHYL-3-[(1E)-[2-(4-NITROPHENYL)HYDRAZIN-1-YLIDENE]METHYL]CARBAZOLE
9-ethyl-3-[2-(4-nitrophenyl)carbonohydrazonoyl]-9H-carbazole
9-ethyl-3-{(E)-[2-(4-nitrophenyl)hydrazinylidene]methyl}-9H-carbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40098053 [DBID]
BIM-0013472.P001 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 530.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 274.5±30.1 °C
Index of Refraction: 1.667
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.00
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12705.24
ACD/KOC (pH 5.5): 30145.16
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12705.38
ACD/KOC (pH 7.4): 30145.49
Polar Surface Area: 75 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 281.2±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-019  (Modified Grain method)
    Subcooled liquid VP: 6.56E-016 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):  0.8535
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -19.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3712
   Biowin2 (Non-Linear Model)     :   0.0132
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1501  (months      )
   Biowin4 (Primary Survey Model) :   3.0412  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3207
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7467
 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):  8.75E-014 Pa (6.56E-016 mm Hg)
  Log Koa (Koawin est  ): 22.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E+007 
       Octanol/air (Koa) model:  1.02E+010 
   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 = 210.7935 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  5.301E+006
      Log Koc:  6.724 

 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 = 1.729 (BCF = 53.57)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.337E+018  hours   (5.572E+016 days)
    Half-Life from Model Lake : 1.459E+019  hours   (6.079E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       1.22e-005       1.22         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr




                    

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