ChemSpider 2D Image | N-ethylcarbazole-3-carbaldehyde diphenylhydrazone | C27H23N3

N-ethylcarbazole-3-carbaldehyde diphenylhydrazone

  • Molecular FormulaC27H23N3
  • Average mass389.492 Da
  • Monoisotopic mass389.189209 Da
  • ChemSpider ID7852299

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(E)-(Diphenylhydrazono)methyl]-9-ethyl-9H-carbazol [German] [ACD/IUPAC Name]
3-[(E)-(Diphenylhydrazono)methyl]-9-ethyl-9H-carbazole [ACD/IUPAC Name]
3-[(E)-(Diphénylhydrazono)méthyl]-9-éthyl-9H-carbazole [French] [ACD/IUPAC Name]
9H-Carbazole-3-carboxaldehyde, 9-ethyl-, 2,2-diphenylhydrazone [ACD/Index Name]
9H-Carbazole-3-carboxaldehyde, 9-ethyl-, diphenylhydrazone
N-ethylcarbazole-3-carbaldehyde diphenylhydrazone
(E)-3-((2,2-diphenylhydrazono)methyl)-9-ethyl-9H-carbazole
[73276-70-7] [RN]
3-((2,2-Diphenylhydrazono)methyl)-9-ethyl-9H-carbazole
3-(Diphenylhydrazonemethyl)-9-ethylcarbazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

462454_ALDRICH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.8±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.2±31.8 °C
Index of Refraction: 1.634
Molar Refractivity: 125.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.51
ACD/LogD (pH 5.5): 6.61
ACD/BCF (pH 5.5): 62087.28
ACD/KOC (pH 5.5): 93843.35
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 62091.77
ACD/KOC (pH 7.4): 93850.16
Polar Surface Area: 21 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 44.5±7.0 dyne/cm
Molar Volume: 349.8±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) =  7.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-011  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  6.613e-005
       log Kow used: 7.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00022972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.085E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.75  (KowWin est)
  Log Kaw used:  -6.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6130
   Biowin2 (Non-Linear Model)     :   0.2410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1276  (months      )
   Biowin4 (Primary Survey Model) :   3.0076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3517
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4452
 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):  5.4E-007 Pa (4.05E-009 mm Hg)
  Log Koa (Koawin est  ): 14.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56 
       Octanol/air (Koa) model:  86.3 
   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 = 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): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.139E+007
      Log Koc:  7.617 

 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 = 3.779 (BCF = 6015)
       log Kow used: 7.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.955E+005  hours   (1.231E+004 days)
    Half-Life from Model Lake : 3.224E+006  hours   (1.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0115          1.22         1000       
   Water     1.41            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  68              1.3e+004     0          
     Persistence Time: 4.73e+003 hr

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