ChemSpider 2D Image | (E)-1-(4-Nitrophenyl)-2-[(4-nitrophenyl)sulfonyl]diazene | C12H8N4O6S

(E)-1-(4-Nitrophenyl)-2-[(4-nitrophenyl)sulfonyl]diazene

  • Molecular FormulaC12H8N4O6S
  • Average mass336.280 Da
  • Monoisotopic mass336.016449 Da
  • ChemSpider ID2670976

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Nitrophenyl)-2-[(4-nitrophenyl)sulfonyl]diazen [German] [ACD/IUPAC Name]
(E)-1-(4-Nitrophenyl)-2-[(4-nitrophenyl)sulfonyl]diazene [ACD/IUPAC Name]
(E)-1-(4-Nitrophényl)-2-[(4-nitrophényl)sulfonyl]diazène [French] [ACD/IUPAC Name]
Diazene, 1-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonyl]-, (E)- [ACD/Index Name]
(E)-1-(4-nitrophenyl)-2-((4-nitrophenyl)sulfonyl)diazene
69924-82-9 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 557.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 290.8±32.9 °C
    Index of Refraction: 1.690
    Molar Refractivity: 79.9±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.20
    ACD/KOC (pH 5.5): 1135.63
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.20
    ACD/KOC (pH 7.4): 1135.63
    Polar Surface Area: 159 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 76.9±7.0 dyne/cm
    Molar Volume: 209.2±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.84E-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):  0.8458
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -8.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0226
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1169  (months      )
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5977
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3555
 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):  5.12E-006 Pa (3.84E-008 mm Hg)
  Log Koa (Koawin est  ): 12.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  1.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1196 E-12 cm3/molecule-sec
      Half-Life =    89.420 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1482
      Log Koc:  3.171 

 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: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+007  hours   (8.806E+005 days)
    Half-Life from Model Lake : 2.306E+008  hours   (9.607E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00754         2.15e+003    1000       
   Water     8.35            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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