ChemSpider 2D Image | Magneson II | C16H11N3O3

Magneson II

  • Molecular FormulaC16H11N3O3
  • Average mass293.277 Da
  • Monoisotopic mass293.080048 Da
  • ChemSpider ID12625899

  • Double-bond stereo - Double-bond stereo

More details:

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

Magneson II [Wiki]
1-Naphthalenol, 4-[(E)-2-(4-nitrophenyl)diazenyl]- [ACD/Index Name]
1-Naphthol, 4-[(p-nitrophenyl)azo]-
4-(4-Nitrophenylazo)-1-naphthol
4-(p-Nitrophenylazo)-1-naphthol
4-[(4-Nitrophenyl)azo]-1-naphthol
4-[(E)-(4-Nitrophenyl)diazenyl]-1-naphthol [ACD/IUPAC Name]
4-[(E)-(4-Nitrophenyl)diazenyl]-1-naphthol [German] [ACD/IUPAC Name]
4-[(E)-(4-Nitrophényl)diazényl]-1-naphtol [French] [ACD/IUPAC Name]
4-[(p-Nitrophenyl)azo]-1-naphthol
More...

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

73000_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 554.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 289.0±25.9 °C
Index of Refraction: 1.673
Molar Refractivity: 81.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1807.35
ACD/KOC (pH 5.5): 7457.73
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1455.34
ACD/KOC (pH 7.4): 6005.24
Polar Surface Area: 91 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 216.7±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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  0.6814
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.086 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-013  atm-m3/mole
   Group Method:   1.09E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.568E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1769
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1375  (months      )
   Biowin4 (Primary Survey Model) :   3.3031  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2474
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2516
 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):  5.13E-006 Pa (3.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5849 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.223E+004
      Log Koc:  4.626 

 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: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.199E+008  hours   (3.833E+007 days)
    Half-Life from Model Lake : 1.003E+010  hours   (4.181E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              83.11  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.40  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       0.000121        14.6         1000       
   Water     5.33            1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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