ChemSpider 2D Image | Nitrazine | C16H10N4O11S2

Nitrazine

  • Molecular FormulaC16H10N4O11S2
  • Average mass498.401 Da
  • Monoisotopic mass497.978760 Da
  • ChemSpider ID5288340
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-[(2,4-Dinitrophenyl)hydrazono]-4-oxo-3,4-dihydro-2,7-naphthalenedisulfonic acid [ACD/IUPAC Name]
(3E)-3-[(2,4-Dinitrophenyl)hydrazono]-4-oxo-3,4-dihydro-2,7-naphthalindisulfonsäure [German] [ACD/IUPAC Name]
2,7-Naphthalenedisulfonic acid, 3-[2-(2,4-dinitrophenyl)hydrazinylidene]-3,4-dihydro-4-oxo-, (3E)- [ACD/Index Name]
Acide (3E)-3-[(2,4-dinitrophényl)hydrazono]-4-oxo-3,4-dihydro-2,7-naphtalènedisulfonique [French] [ACD/IUPAC Name]
Nitrazine [Wiki]
phenaphthazine
2-((2,4-Dinitrophenyl)azo)-1-naphthol 3,6-disulfonic acid
3-((2,4-Dinitrophenyl)azo)-4-hydroxy-2,7-naphthalenedisulfonic acid
3,6-Naphthalenedisulfonic acid, 2-((2,4-dinitrophenyl)azo)-1-hydroxy
DNPNS
More...

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

NSC9360 [DBID]

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

Density: 1.9±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.783
Molar Refractivity: 108.1±0.0 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.74
ACD/LogD (pH 5.5): -2.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 259 Å2
Polarizability: 42.9±0.0 10-24cm3
Surface Tension: 102.5±0.0 dyne/cm
Molar Volume: 256.9±0.0 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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  772.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  340.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-023  (Modified Grain method)
    Subcooled liquid VP: 5.8E-020 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):  13.27
       log Kow used: -0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Dinitrobenzenes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.462E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -22.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2084
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0709  (months      )
   Biowin4 (Primary Survey Model) :   3.0885  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9504
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0069
 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):  7.73E-018 Pa (5.8E-020 mm Hg)
  Log Koa (Koawin est  ): 22.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+011 
       Octanol/air (Koa) model:  3.17E+009 
   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 =  88.2036 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.455 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  2603
      Log Koc:  3.415 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.973E+021  hours   (1.655E+020 days)
    Half-Life from Model Lake : 4.334E+022  hours   (1.806E+021 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       0.000174        2.38         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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