ChemSpider 2D Image | 4-[(E)-1-Azepanyldiazenyl]benzenesulfonamide | C12H18N4O2S

4-[(E)-1-Azepanyldiazenyl]benzenesulfonamide

  • Molecular FormulaC12H18N4O2S
  • Average mass282.362 Da
  • Monoisotopic mass282.115051 Da
  • ChemSpider ID516144
  • Double-bond stereo - Double-bond stereo


More details:






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

4-[(E)-1-Azepanyldiazenyl]benzenesulfonamide [ACD/IUPAC Name]
4-[(E)-1-Azépanyldiazényl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[(E)-1-Azepanyldiazenyl]benzolsulfonamid [German] [ACD/IUPAC Name]
4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
Benzenesulfonamide, 4-[(E)-2-(hexahydro-1H-azepin-1-yl)diazenyl]- [ACD/Index Name]
4-(azaperhydroepinyldiazenyl)benzenesulfonamide
4-(Azepan-1-ylazo)-benzenesulfonamide
4-(AZEPAN-1-YLDIAZENYL)BENZENESULFONAMIDE
4-[(E)-2-(AZEPAN-1-YL)DIAZEN-1-YL]BENZENE-1-SULFONAMIDE
4-[(E)-2-(AZEPAN-1-YL)DIAZEN-1-YL]BENZENESULFONAMIDE
More...

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

A2073/0087166 [DBID]
BAS 01117735 [DBID]
TimTec1_005729 [DBID]
ZINC00080373 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.2±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 74.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.38
ACD/KOC (pH 5.5): 567.35
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.32
ACD/KOC (pH 7.4): 566.65
Polar Surface Area: 97 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 206.1±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-008  (Modified Grain method)
    Subcooled liquid VP: 2.38E-006 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):  87.83
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5703.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.443E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -8.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6131
   Biowin2 (Non-Linear Model)     :   0.2688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4404  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0233
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2657
 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):  0.000317 Pa (2.38E-006 mm Hg)
  Log Koa (Koawin est  ): 11.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00945 
       Octanol/air (Koa) model:  0.0445 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.255 
       Mackay model           :  0.431 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1854 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1828
      Log Koc:  3.262 

 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: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.708E+007  hours   (7.117E+005 days)
    Half-Life from Model Lake : 1.863E+008  hours   (7.764E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.000665        9.44         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr




                    

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