ChemSpider 2D Image | 2,5-Dimethoxy-4-((4-nitrophenyl)azo)benzenediazonium | C14H12N5O4

2,5-Dimethoxy-4-((4-nitrophenyl)azo)benzenediazonium

  • Molecular FormulaC14H12N5O4
  • Average mass314.276 Da
  • Monoisotopic mass314.088379 Da
  • ChemSpider ID106889

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

2,5-Dimethoxy-4-((4-nitrophenyl)azo)benzenediazonium
2,5-Dimethoxy-4-[(E)-(4-nitrophenyl)diazenyl]benzenediazonium [ACD/IUPAC Name]
2,5-Diméthoxy-4-[(E)-(4-nitrophényl)diazényl]benzènediazonium [French] [ACD/IUPAC Name]
2,5-Dimethoxy-4-[(E)-(4-nitrophenyl)diazenyl]benzoldiazonium [German] [ACD/IUPAC Name]
2,5-Dimethoxy-4-[2-(4-nitrophenyl)diazenyl]benzenediazonium
27766-47-8 [RN]
Benzenediazonium, 2,5-dimethoxy-4-((4-nitrophenyl)azo)-
Benzenediazonium, 2,5-dimethoxy-4-[(E)-2-(4-nitrophenyl)diazenyl]- [ACD/Index Name]
122216-84-6 [RN]
15067-16-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03793698 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 117 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-013  (Modified Grain method)
    Subcooled liquid VP: 4.26E-011 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):  0.1891
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.274E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -9.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0811
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7835  (months      )
   Biowin4 (Primary Survey Model) :   3.2790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4692
 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):  5.68E-009 Pa (4.26E-011 mm Hg)
  Log Koa (Koawin est  ): 14.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  528 
       Octanol/air (Koa) model:  30.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.6592 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322
      Log Koc:  2.508 

 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: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.943E+007  hours   (2.059E+006 days)
    Half-Life from Model Lake : 5.392E+008  hours   (2.247E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0248          1.27         1000       
   Water     8.54            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  27.8            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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