ChemSpider 2D Image | Magneson | C12H9N3O4

Magneson

  • Molecular FormulaC12H9N3O4
  • Average mass259.218 Da
  • Monoisotopic mass259.059296 Da
  • ChemSpider ID11341372

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

1,3-Benzenediol, 4-((4-nitrophenyl)azo)-
1,3-Benzenediol, 4-[(4-nitrophenyl)azo]-
1,3-Benzenediol, 4-[(E)-2-(4-nitrophenyl)diazenyl]- [ACD/Index Name]
2,4-Dihydroxy-4'-nitroazobenzene
4-(4-NITROPHENYLAZO)RESORCINOL
4-(p-Nitrophenylazo)resorcinol
4-[(4-nitrophenyl)diazenyl]benzene-1,3-diol
4-[(E)-(4-Nitrophenyl)diazenyl]-1,3-benzenediol [ACD/IUPAC Name]
4-[(E)-(4-Nitrophényl)diazényl]-1,3-benzènediol [French] [ACD/IUPAC Name]
4-[(E)-(4-Nitrophenyl)diazenyl]-1,3-benzoldiol [German] [ACD/IUPAC Name]
More...

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

114669_SIAL [DBID]
NSC 3914 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 509.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 261.7±25.4 °C
Index of Refraction: 1.666
Molar Refractivity: 66.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.37
ACD/KOC (pH 5.5): 927.09
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 60.89
ACD/KOC (pH 7.4): 573.85
Polar Surface Area: 111 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 178.2±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    MP  (exp database):  200 deg C
    Subcooled liquid VP: 8.04E-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):  6.988
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  601.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.28E-016  atm-m3/mole
   Group Method:   1.94E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.613E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -13.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3089
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1155
 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):  1.07E-005 Pa (8.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  1.7E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.91 
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6034
      Log Koc:  3.781 

 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: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.859E+011  hours   (2.025E+010 days)
    Half-Life from Model Lake : 5.301E+012  hours   (2.209E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       3.43e-007       1.28         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.46            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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