ChemSpider 2D Image | (4Z)-3-Hydroxy-4-(2-pyridinylhydrazono)-2,5-cyclohexadien-1-one | C11H9N3O2

(4Z)-3-Hydroxy-4-(2-pyridinylhydrazono)-2,5-cyclohexadien-1-one

  • Molecular FormulaC11H9N3O2
  • Average mass215.208 Da
  • Monoisotopic mass215.069473 Da
  • ChemSpider ID4583726
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z)-3-Hydroxy-4-(2-pyridinylhydrazono)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
(4Z)-3-Hydroxy-4-(2-pyridinylhydrazono)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
(4Z)-3-Hydroxy-4-(2-pyridinylhydrazono)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-, 1-[2-(2-pyridinyl)hydrazone], (1Z)- [ACD/Index Name]
(4Z)-3-hydroxy-4-(pyridin-2-ylhydrazinylidene)cyclohexa-2,5-dien-1-one
(4Z)-3-HYDROXY-4-[2-(PYRIDIN-2-YL)HYDRAZIN-1-YLIDENE]CYCLOHEXA-2,5-DIEN-1-ONE
1,3-Benzenediol, 4-(2-pyridinylazo)-
1141-59-9 [RN]
4-(2-Pyridlyazo)resorcinol
4-(2-Pyridylazo)-2-resorcinol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio874-comp6 [DBID]
NSC 148355 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 195.3±30.7 °C
Index of Refraction: 1.652
Molar Refractivity: 59.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.15
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 161.4±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-008  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  2.286e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31579 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.217E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -13.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6561
   Biowin2 (Non-Linear Model)     :   0.2649
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6469  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3687
   Biowin6 (MITI Non-Linear Model):   0.1489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6157
 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):  3.88E-005 Pa (2.91E-007 mm Hg)
  Log Koa (Koawin est  ): 14.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0773 
       Octanol/air (Koa) model:  35.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.861 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9297 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.94
      Log Koc:  1.202 

 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: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.912E+012  hours   (1.213E+011 days)
    Half-Life from Model Lake : 3.176E+013  hours   (1.323E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.75e-008       4.83         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr




                    

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