ChemSpider 2D Image | primuline (acid form) | C21H15N3O3S3

primuline (acid form)

  • Molecular FormulaC21H15N3O3S3
  • Average mass453.557 Da
  • Monoisotopic mass453.027557 Da
  • ChemSpider ID72219

More details:

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

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- [ACD/Index Name]
2'-(4-Aminophenyl)-6-methyl-2,6'-bi-1,3-benzothiazol-7-sulfonsäure [German] [ACD/IUPAC Name]
2'-(4-Aminophenyl)-6-methyl-2,6'-bi-1,3-benzothiazole-7-sulfonic acid [ACD/IUPAC Name]
5855-97-0 [RN]
Acide 2'-(4-aminophényl)-6-méthyl-2,6'-bi-1,3-benzothiazole-7-sulfonique [French] [ACD/IUPAC Name]
primuline (acid form)
(2,6'-Bibenzothiazole)-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-
10360-31-3 [RN]
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid
2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC143368 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzothiazoles that is 2,6'-bi-1,3-benzothiazole substituted at positions 2' 6 and 7 by 4-aminophenyl, methyl and sulfo groups respectively. The monosodium salt is the biologi cal dye 'primuline'. ChEBI CHEBI:90402

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 121.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): -0.48
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 79.7±3.0 dyne/cm
Molar Volume: 295.0±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  735.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-021  (Modified Grain method)
    Subcooled liquid VP: 6.64E-018 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):  0.01091
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.597E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -20.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1288
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1293  (months      )
   Biowin4 (Primary Survey Model) :   3.0381  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6573
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0492
 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):  8.85E-016 Pa (6.64E-018 mm Hg)
  Log Koa (Koawin est  ): 23.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+009 
       Octanol/air (Koa) model:  4.82E+010 
   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 =  88.8485 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 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    :  2.79E+005
      Log Koc:  5.446 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.469E+019  hours   (1.862E+018 days)
    Half-Life from Model Lake : 4.875E+020  hours   (2.031E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.98e-005       2.89         1000       
   Water     16.7            1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr

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