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ChemSpider 2D Image | 4-[2-[4-(Dibutylamino)phenyl]diazenyl]benzenesulfonic acid | C20H27N3O3S

4-[2-[4-(Dibutylamino)phenyl]diazenyl]benzenesulfonic acid

  • Molecular FormulaC20H27N3O3S
  • Average mass389.512 Da
  • Monoisotopic mass389.177307 Da
  • ChemSpider ID87598
  • Double-bond stereo - Double-bond stereo


More details:






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

32324-48-4 [RN]
4-[2-[4-(Dibutylamino)phenyl]diazenyl]benzenesulfonic acid
4-{(E)-[4-(Dibutylamino)phenyl]diazenyl}benzenesulfonic acid [ACD/IUPAC Name]
4-{(E)-[4-(Dibutylamino)phenyl]diazenyl}benzolsulfonsäure [German] [ACD/IUPAC Name]
Acide 4-{(E)-[4-(dibutylamino)phényl]diazényl}benzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 4-[(E)-2-[4-(dibutylamino)phenyl]diazenyl]- [ACD/Index Name]
3328-88-9 [RN]
4-{2-[4-(DIBUTYLAMINO)PHENYL]DIAZEN-1-YL}BENZENESULFONIC ACID
4'-dibutylaminobenzene-4-sulfonic acid
Benzenesulfonic acid, 4-((4-(dibutylamino)phenyl)azo)-
More...

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

NCI60_042172 [DBID]
NSC 97368 [DBID]
NSC97368 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.573
Molar Refractivity: 109.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.51
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 91 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 333.5±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.004333
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.587E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1081
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5221  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5047  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1922
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0177
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 14.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  121 
   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 =  85.2080 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.506 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    :  2806
      Log Koc:  3.448 

 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: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+009  hours   (8.051E+007 days)
    Half-Life from Model Lake : 2.108E+010  hours   (8.783E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0856          3.01         1000       
   Water     15              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  4.26            8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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