ChemSpider 2D Image | (4E)-3-Oxo-4-(phenylhydrazono)-3,4-dihydro-2-naphthalenecarboxylic acid | C17H12N2O3

(4E)-3-Oxo-4-(phenylhydrazono)-3,4-dihydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC17H12N2O3
  • Average mass292.289 Da
  • Monoisotopic mass292.084778 Da
  • ChemSpider ID4891747
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-3-Oxo-4-(phenylhydrazono)-3,4-dihydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
(4E)-3-Oxo-4-(phenylhydrazono)-3,4-dihydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 3,4-dihydro-3-oxo-4-(2-phenylhydrazinylidene)-, (4E)- [ACD/Index Name]
Acide (4E)-3-oxo-4-(phénylhydrazono)-3,4-dihydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
16508-79-5 [RN]
27757-79-5 [RN]
2-NAPHTHALENECARBOXYLIC ACID 3-HYDROXY-4-(2-PHENYLDIAZENYL)- BARIUM SALT (2:1)
2-Naphthalenecarboxylic acid, 3-hydroxy-4-(phenylazo)- (9CI)
2-NAPHTHALENECARBOXYLICACID, 3-HYDROXY-4-(2-PHENYLDIAZENYL)-, BARIUM SALT (2:1)
3-hydroxy-4-(phenylazo)-2-naphthoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 11713 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 485.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.2±31.5 °C
Index of Refraction: 1.660
Molar Refractivity: 81.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 79 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 222.0±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-009  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  196
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.061E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -12.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8160
   Biowin2 (Non-Linear Model)     :   0.7000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7943  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2216
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0832
 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):  1.51E-005 Pa (1.13E-007 mm Hg)
  Log Koa (Koawin est  ): 15.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.199 
       Octanol/air (Koa) model:  904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.878 
       Mackay model           :  0.941 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5901 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 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): 0.909 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  329.7
      Log Koc:  2.518 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.614E+011  hours   (1.506E+010 days)
    Half-Life from Model Lake : 3.942E+012  hours   (1.643E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       5.69e-007       2.73         1000       
   Water     18.1            360          1000       
   Soil      81.8            720          1000       
   Sediment  0.153           3.24e+003    0          
     Persistence Time: 760 hr




                    

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