ChemSpider 2D Image | 2-{(2E)-2-[(1,2-Diphenyl-1H-indol-3-yl)methylene]hydrazino}-4-methylquinoline | C31H24N4

2-{(2E)-2-[(1,2-Diphenyl-1H-indol-3-yl)methylene]hydrazino}-4-methylquinoline

  • Molecular FormulaC31H24N4
  • Average mass452.549 Da
  • Monoisotopic mass452.200104 Da
  • ChemSpider ID7942315

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole-3-carboxaldehyde, 1,2-diphenyl-, 2-(4-methyl-2-quinolinyl)hydrazone [ACD/Index Name]
2-{(2E)-2-[(1,2-Diphenyl-1H-indol-3-yl)methylen]hydrazino}-4-methylchinolin [German] [ACD/IUPAC Name]
2-{(2E)-2-[(1,2-Diphényl-1H-indol-3-yl)méthylène]hydrazino}-4-méthylquinoléine [French] [ACD/IUPAC Name]
2-{(2E)-2-[(1,2-Diphenyl-1H-indol-3-yl)methylene]hydrazino}-4-methylquinoline [ACD/IUPAC Name]
[(1E)-2-(1,2-diphenylindol-3-yl)-1-azavinyl](4-methyl(2-quinolyl))amine
2-{(2E)-2-[(1,2-diphenyl-1H-indol-3-yl)methylidene]hydrazinyl}-4-methylquinoline
N-[(E)-(1,2-DIPHENYLINDOL-3-YL)METHYLIDENEAMINO]-4-METHYLQUINOLIN-2-AMINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 616.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.5±3.0 kJ/mol
Flash Point: 326.7±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 143.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.70
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 355731.78
ACD/KOC (pH 5.5): 295900.44
ACD/LogD (pH 7.4): 7.81
ACD/BCF (pH 7.4): 504581.03
ACD/KOC (pH 7.4): 419714.41
Polar Surface Area: 42 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 384.0±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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-015  (Modified Grain method)
    Subcooled liquid VP: 1.98E-012 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):  4.498e-005
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.243E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -15.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.6808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1682  (months      )
   Biowin4 (Primary Survey Model) :   3.1360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4464
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8794
 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):  2.64E-010 Pa (1.98E-012 mm Hg)
  Log Koa (Koawin est  ): 23.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+004 
       Octanol/air (Koa) model:  6.98E+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 = 208.8507 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  6.58E+009
      Log Koc:  9.818 

 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 = 4.143 (BCF = 1.389e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.682E+014  hours   (1.951E+013 days)
    Half-Life from Model Lake : 5.108E+015  hours   (2.128E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       5.48e-006       1.23         1000       
   Water     1.2             1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.2e+003 hr

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