ChemSpider 2D Image | 1-[[p-(Phenylazo)phenyl]azo]-2-naphthol | C22H16N4O

1-[[p-(Phenylazo)phenyl]azo]-2-naphthol

  • Molecular FormulaC22H16N4O
  • Average mass352.389 Da
  • Monoisotopic mass352.132416 Da
  • ChemSpider ID10443663
  • Double-bond stereo - Double-bond stereo


More details:






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

1-(P-PHENYLAZOPHENYLAZO)-2-NAPHTHOL
1-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]-2-naphthol [ACD/IUPAC Name]
1-[(E)-{4-[(E)-Phenyldiazenyl]phenyl}diazenyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(E)-{4-[(E)-Phényldiazényl]phényl}diazényl]-2-naphtol [French] [ACD/IUPAC Name]
1-[[4-(Phenylazo)phenyl]azo]-2-naphthalenol
1-[[p-(Phenylazo)phenyl]azo]-2-naphthol
2-Naphthalenol, 1-[(E)-2-[4-[(E)-2-phenyldiazenyl]phenyl]diazenyl]- [ACD/Index Name]
2-Naphthalenol, 1-[[4- (phenylazo)phenyl]azo]-
2-naphthalenol, 1-[[4-(phenylazo)phenyl]azo]-
2-Naphthol, 1-[[p-(phenylazo)phenyl]azo]-
More...

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

C.I. 23 [DBID]
C.I. 26100 [DBID]
S4131_SIAL [DBID]
S4136_SIGMA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.6±3.0 kJ/mol
Flash Point: 398.1±15.2 °C
Index of Refraction: 1.662
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.74
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16763.30
ACD/KOC (pH 5.5): 36760.71
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16763.28
ACD/KOC (pH 7.4): 36760.67
Polar Surface Area: 70 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 288.7±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) =  7.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    MP  (exp database):  195 deg C
    Subcooled liquid VP: 9.68E-010 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):  0.002593
       log Kow used: 7.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-013  atm-m3/mole
   Group Method:   3.79E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.825E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.63  (KowWin est)
  Log Kaw used:  -10.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3400
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8981  (months      )
   Biowin4 (Primary Survey Model) :   3.2783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  1.29E-007 Pa (9.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  6.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3973 E-12 cm3/molecule-sec
      Half-Life =     0.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.325E+005
      Log Koc:  5.636 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   2.9E+009  hours   (1.208E+008 days)
    Half-Life from Model Lake : 3.164E+010  hours   (1.318E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.000623        14           1000       
   Water     1.18            1.44e+003    1000       
   Soil      42.3            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.21e+003 hr




                    

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