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Search term: ISHCVXKNSGUMPL-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 4-[(4-Nitrophenyl)hydrazono]-2,5-cyclohexadien-1-one | C12H9N3O3

4-[(4-Nitrophenyl)hydrazono]-2,5-cyclohexadien-1-one

  • Molecular FormulaC12H9N3O3
  • Average mass243.218 Da
  • Monoisotopic mass243.064392 Da
  • ChemSpider ID4511677

More details:

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

2,5-Cyclohexadiene-1,4-dione, mono[2-(4-nitrophenyl)hydrazone] [ACD/Index Name]
4-[(4-Nitrophenyl)hydrazono]-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-[(4-Nitrophenyl)hydrazono]-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-[(4-Nitrophényl)hydrazono]-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
1435-60-5 [RN]
4-(4-NITROPHENYLAZO)PHENOL
4-[(4-nitrophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one
4-[2-(4-NITROPHENYL)HYDRAZIN-1-YLIDENE]CYCLOHEXA-2,5-DIEN-1-ONE
4-hydroxy-4'-nitroazobenzene
Phenol, 4-((4-nitrophenyl)azo)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 45166 [DBID]
NSC45166 [DBID]
ZINC03894611 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.4±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 65.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.89
ACD/KOC (pH 5.5): 376.98
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.89
ACD/KOC (pH 7.4): 376.95
Polar Surface Area: 87 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 180.9±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  159.5
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.396E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -9.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3335
   Biowin2 (Non-Linear Model)     :   0.0321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4696  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4457
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.955 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8914 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.602 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): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  367.5
      Log Koc:  2.565 

 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 = 0.940 (BCF = 8.702)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.974E+008  hours   (1.239E+007 days)
    Half-Life from Model Lake : 3.245E+009  hours   (1.352E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       3.04e-005       8.24         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr

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