ChemSpider 2D Image | Xylenol Blue | C23H22O5S

Xylenol Blue

  • Molecular FormulaC23H22O5S
  • Average mass410.483 Da
  • Monoisotopic mass410.118805 Da
  • ChemSpider ID60516

More details:

Featured data source
The Merck Index Online

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

1,4-Dimethyl-5-hydroxybenzenesulfonephthalein
125-31-5 [RN]
204-736-5 [EINECS]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(2,5-dimethylphenol) [German] [ACD/IUPAC Name]
4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,5-dimethylphenol) [ACD/IUPAC Name]
4,4'-(1,1-Dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(2,5-diméthylphénol) [French] [ACD/IUPAC Name]
4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2,5-dimethylphenol)-S,S-dioxide
a,4,4'-Trihydroxy-2,5,2',5'-tetramethyltriphenylmethane-2''-sulfonic Acid g-Sultone
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,5-dimethyl- [ACD/Index Name]
p-Xylenol Blue
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRA8Z80WK7 [DBID]
AIDS030504 [DBID]
AIDS-030504 [DBID]
e2 [DBID]
NCGC00091153-01 [DBID]
NSC 10471 [DBID]
NSC10471 [DBID]
UNII:BRA8Z80WK7 [DBID]
UNII-BRA8Z80WK7 [DBID]
ZINC04416670 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 302.9±30.1 °C
Index of Refraction: 1.648
Molar Refractivity: 110.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1734.02
ACD/KOC (pH 5.5): 7242.44
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1509.83
ACD/KOC (pH 7.4): 6306.08
Polar Surface Area: 92 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 304.9±3.0 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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-014  (Modified Grain method)
    Subcooled liquid VP: 3.63E-012 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):  0.2471
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.060E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -14.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8185
   Biowin2 (Non-Linear Model)     :   0.3970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8933  (months      )
   Biowin4 (Primary Survey Model) :   2.9073  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5872
 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):  4.84E-010 Pa (3.63E-012 mm Hg)
  Log Koa (Koawin est  ): 20.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E+003 
       Octanol/air (Koa) model:  4.88E+007 
   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 = 200.8240 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  8.739E+006
      Log Koc:  6.941 

 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 = 3.455 (BCF = 2849)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.839E+013  hours   (1.6E+012 days)
    Half-Life from Model Lake : 4.188E+014  hours   (1.745E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       4.17e-005       1.28         1000       
   Water     4.47            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  31.5            1.3e+004     0          
     Persistence Time: 4.1e+003 hr

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