Found 164 results

Search term: MF = 'C_{23}H_{18}N_{2}'
ChemSpider 2D Image | 4-[(E)-(1-Naphthylmethylene)amino]-N-phenylaniline | C23H18N2

4-[(E)-(1-Naphthylmethylene)amino]-N-phenylaniline

  • Molecular FormulaC23H18N2
  • Average mass322.402 Da
  • Monoisotopic mass322.147003 Da
  • ChemSpider ID1639237

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-N1-(naphthalen-1-ylmethylidene)-N4-phenylbenzene-1,4-diamine
(1E)-N1-[(naphthalen-1-yl)methylidene]-N4-phenylbenzene-1,4-diamine
1,4-Benzenediamine, N1-[(1E)-1-naphthalenylmethylene]-N4-phenyl- [ACD/Index Name]
4-[(E)-(1-Naphthylmethylen)amino]-N-phenylanilin [German] [ACD/IUPAC Name]
4-[(E)-(1-Naphthylmethylene)amino]-N-phenylaniline [ACD/IUPAC Name]
4-[(E)-(1-Naphtylméthylène)amino]-N-phénylaniline [French] [ACD/IUPAC Name]
N-[(E)-1-Naphthylmethylene]-N'-phenylbenzene-1,4-diamine
(4-anilinophenyl)(1-naphthylmethylene)amine
N-(1-naphthylmethylene)-N'-phenyl-1,4-benzenediamine
N-[(E)-naphthalen-1-ylmethylidene]-N'-phenylbenzene-1,4-diamine
More...

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

ZINC02839568 [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: 540.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 280.4±25.4 °C
Index of Refraction: 1.618
Molar Refractivity: 104.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.47
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6463.34
ACD/KOC (pH 5.5): 18475.99
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6594.33
ACD/KOC (pH 7.4): 18850.46
Polar Surface Area: 24 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 298.1±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.12E-007 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):  0.1289
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038839 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.096E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -7.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4884
   Biowin2 (Non-Linear Model)     :   0.1574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2830
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7173
 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):  1.49E-005 Pa (1.12E-007 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.879 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.1853 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.91 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.693E+006
      Log Koc:  6.430 

 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 = 3.670 (BCF = 4680)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.622E+005  hours   (2.342E+004 days)
    Half-Life from Model Lake : 6.133E+006  hours   (2.555E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0177          1.01         1000       
   Water     5.59            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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