ChemSpider 2D Image | Pyrogallol Red | C19H12O8S

Pyrogallol Red

  • Molecular FormulaC19H12O8S
  • Average mass400.359 Da
  • Monoisotopic mass400.025299 Da
  • ChemSpider ID85224

More details:

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

1,1-Dioxyde de spiro[2,1-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tétrol [French] [ACD/IUPAC Name]
251-134-3 [EINECS]
3',4',5',6'-Tetrahydroxyspiro[benzo[c][1,2]oxathiole-3,9'-xanthene] 1,1-dioxide
32638-88-3 [RN]
MFCD00005046 [MDL number]
Pyrogallol Red
PYROGALLOLSULFONEPHTHALEIN
Spiro(3H-2,1-benzoxathiole-3,9'-(9H)xanthene)-3',4',5',6'-tetrol, 1,1-dioxide
Spiro[2,1-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol 1,1-dioxide [ACD/IUPAC Name]
Spiro[2,1-benzoxathiole-3,9'-xanthene]-3',4',5',6'-tetrol-1,1-dioxid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

61394 [DBID]
AI3-63037 [DBID]
P8759_SIGMA [DBID]

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 686.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 368.8±31.5 °C
    Index of Refraction: 1.883
    Molar Refractivity: 95.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 2.16
    ACD/BCF (pH 5.5): 25.95
    ACD/KOC (pH 5.5): 357.61
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 20.14
    ACD/KOC (pH 7.4): 277.54
    Polar Surface Area: 142 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 133.6±5.0 dyne/cm
    Molar Volume: 207.2±5.0 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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-016  (Modified Grain method)
    Subcooled liquid VP: 2.06E-013 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):  6.109
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.967E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -24.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9682
   Biowin2 (Non-Linear Model)     :   0.8150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1066
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2393
 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):  2.75E-011 Pa (2.06E-013 mm Hg)
  Log Koa (Koawin est  ): 26.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+005 
       Octanol/air (Koa) model:  9.29E+013 
   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 = 140.3937 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.914 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    :  6.019E+006
      Log Koc:  6.780 

 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 = 1.255 (BCF = 17.97)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.23E+022  hours   (2.179E+021 days)
    Half-Life from Model Lake : 5.705E+023  hours   (2.377E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.47e-012       1.83         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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