ChemSpider 2D Image | Xylidyl blue I | C25H21N3O6S

Xylidyl blue I

  • Molecular FormulaC25H21N3O6S
  • Average mass491.516 Da
  • Monoisotopic mass491.115112 Da
  • ChemSpider ID16736267

  • Double-bond stereo - Double-bond stereo

More details:

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

253-071-7 [EINECS]
3-((4-(((2,4-Dimethylphenyl)amino)carbonyl)-2-hydroxy-1-naphthyl)azo)-4-hydroxybenzenesulphonic acid
3-[(E)-{4-[(2,4-Dimethylphenyl)carbamoyl]-2-hydroxy-1-naphthyl}diazenyl]-4-hydroxybenzenesulfonic acid [ACD/IUPAC Name]
3-[(E)-{4-[(2,4-Dimethylphenyl)carbamoyl]-2-hydroxy-1-naphthyl}diazenyl]-4-hydroxybenzolsulfonsäure [German] [ACD/IUPAC Name]
3-[2-[4-[[(2,4-Dimethylphenyl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]-4-hydroxybenzenesulfonic acid
36505-52-9 [RN]
Acide 3-[(E)-{4-[(2,4-diméthylphényl)carbamoyl]-2-hydroxy-1-naphtyl}diazényl]-4-hydroxybenzènesulfonique [French] [ACD/IUPAC Name]
Benzenesulfonic acid, 3-[(E)-2-[4-[[(2,4-dimethylphenyl)amino]carbonyl]-2-hydroxy-1-naphthalenyl]diazenyl]-4-hydroxy- [ACD/Index Name]
Xylidyl blue I
3-[[4-[[(2,4-dimethylphenyl)amino]carbonyl]-2-hydroxy-1-naphthyl]azo]-4-hydroxybenzenesulphonic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.681
Molar Refractivity: 129.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 157 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 342.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  790.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-023  (Modified Grain method)
    Subcooled liquid VP: 1.03E-019 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):  0.006401
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.122E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -25.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5991
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8637  (months      )
   Biowin4 (Primary Survey Model) :   3.2552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3455
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7405
 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):  1.37E-017 Pa (1.03E-019 mm Hg)
  Log Koa (Koawin est  ): 28.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E+011 
       Octanol/air (Koa) model:  1.93E+016 
   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 =  32.9459 E-12 cm3/molecule-sec
      Half-Life =     0.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.592E+004
      Log Koc:  4.414 

 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: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.458E+023  hours   (2.691E+022 days)
    Half-Life from Model Lake : 7.045E+024  hours   (2.935E+023 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.58e-007       7.79         1000       
   Water     8.73            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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