ChemSpider 2D Image | (1Z)-1-({4-[(E)-Phenyldiazenyl]phenyl}hydrazono)-2(1H)-naphthalenone | C22H16N4O

(1Z)-1-({4-[(E)-Phenyldiazenyl]phenyl}hydrazono)-2(1H)-naphthalenone

  • Molecular FormulaC22H16N4O
  • Average mass352.389 Da
  • Monoisotopic mass352.132416 Da
  • ChemSpider ID4709117

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-({4-[(E)-Phenyldiazenyl]phenyl}hydrazono)-2(1H)-naphthalenone [ACD/IUPAC Name]
(1Z)-1-({4-[(E)-Phenyldiazenyl]phenyl}hydrazono)-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
1,2-Naphthalenedione, 1-[2-[4-[(E)-2-phenyldiazenyl]phenyl]hydrazone], (1Z)- [ACD/Index Name]
(1Z)-1-{2-[4-(2-phenyldiazen-1-yl)phenyl]hydrazin-1-ylidene}-1,2-dihydronaphthalen-2-one
1-((4-(Phenylazo)phenyl)azo)-2-naphthalenol
1-(4-(Phenylazo)phenylazo)-2-naphthol
1-[(E)-[4-[(E)-phenylazo]phenyl]azo]naphthalen-2-ol
1-[[4-(Phenylazo)phenyl]azo]-2-naphthalenol
1-[[p-(Phenylazo)phenyl]azo]-2-naphthol
1014689-17-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-02854 [DBID]
BRN 0931185 [DBID]
C.I. 23 [DBID]
C.I. 26100 [DBID]
CCRIS 7074 [DBID]
CI 26100 [DBID]
NSC 65825 [DBID]
NSC65825 [DBID]
NSC8995 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 547.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.6±3.0 kJ/mol
    Flash Point: 284.6±32.9 °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: 5.83
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5842.45
    ACD/KOC (pH 5.5): 17286.35
    ACD/LogD (pH 7.4): 5.25
    ACD/BCF (pH 7.4): 5779.16
    ACD/KOC (pH 7.4): 17099.07
    Polar Surface Area: 66 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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-008 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):  0.05143
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.614E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -10.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4729
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1196  (months      )
   Biowin4 (Primary Survey Model) :   3.2692  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1452
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7253
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 15.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4758 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.771 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): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.355E+004
      Log Koc:  4.639 

 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: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.827E+008  hours   (2.844E+007 days)
    Half-Life from Model Lake : 7.447E+009  hours   (3.103E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000386        2.79         1000       
   Water     4.36            1.44e+003    1000       
   Soil      63.1            2.88e+003    1000       
   Sediment  32.6            1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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