ChemSpider 2D Image | (1E)-1-[(2,2',3,3'-Tetramethyl-4-biphenylyl)hydrazono]-2(1H)-naphthalenone | C26H24N2O

(1E)-1-[(2,2',3,3'-Tetramethyl-4-biphenylyl)hydrazono]-2(1H)-naphthalenone

  • Molecular FormulaC26H24N2O
  • Average mass380.482 Da
  • Monoisotopic mass380.188873 Da
  • ChemSpider ID5005207
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-1-[(2,2',3,3'-Tétraméthyl-4-biphénylyl)hydrazono]-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(1E)-1-[(2,2',3,3'-Tetramethyl-4-biphenylyl)hydrazono]-2(1H)-naphthalenone [ACD/IUPAC Name]
(1E)-1-[(2,2',3,3'-Tetramethyl-4-biphenylyl)hydrazono]-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
1,2-Naphthalenedione, 1-[2-(2,2',3,3'-tetramethyl[1,1'-biphenyl]-4-yl)hydrazone], (1E)- [ACD/Index Name]
1-((2,2',3,3'-Tetramethyl(1,1'-biphenyl)-4-yl)azo)-2-naphthalenol
150151-21-6 [RN]
2-Naphthalenol, 1-((2,2',3,3'-tetramethyl(1,1'-biphenyl)-4-yl)azo)-
Dichlotran K
Dichlotrane K

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.2±3.0 kJ/mol
Flash Point: 263.0±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 118.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.55
ACD/LogD (pH 5.5): 6.63
ACD/BCF (pH 5.5): 64290.59
ACD/KOC (pH 5.5): 96216.63
ACD/LogD (pH 7.4): 6.63
ACD/BCF (pH 7.4): 64177.61
ACD/KOC (pH 7.4): 96047.54
Polar Surface Area: 41 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 340.1±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-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):  0.00254
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00018472 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -8.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7919
   Biowin2 (Non-Linear Model)     :   0.3684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0364  (months      )
   Biowin4 (Primary Survey Model) :   3.0024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0499
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0488
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 15.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  1.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7089 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+006
      Log Koc:  6.026 

 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 = 4.451 (BCF = 2.828e+004)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+007  hours   (7.06E+005 days)
    Half-Life from Model Lake : 1.848E+008  hours   (7.702E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0112          1.4          1000       
   Water     1.44            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 4.87e+003 hr




                    

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