ChemSpider 2D Image | lissamine flavine FF free acid | C19H14N2O5S

lissamine flavine FF free acid

  • Molecular FormulaC19H14N2O5S
  • Average mass382.390 Da
  • Monoisotopic mass382.062347 Da
  • ChemSpider ID67977

More details:

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

1H-Benz[de]isoquinoline-5-sulfonic acid, 6-amino-2,3-dihydro-2-(4-methylphenyl)-1,3-dioxo- [ACD/Index Name]
6-Amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isochinolin-5-sulfonsäure [German] [ACD/IUPAC Name]
6-Amino-2-(4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid [ACD/IUPAC Name]
Acide 6-amino-2-(4-méthylphényl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoléine-5-sulfonique [French] [ACD/IUPAC Name]
lissamine flavine FF free acid
1H-Benz[de]isoquinoline-5-sulfonic acid, 6-amino-2,3-dihydro-1, 3-dioxo-2-p-tolyl-
1H-Benz[de]isoquinoline-5-sulfonicacid, 6-amino-2,3-dihydro-2-(4-methylphenyl)-1,3-dioxo-, sodium salt (1:1)
2391-30-2 [RN]
6-Amino-1,3-dioxo-2-p-tolyl-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid
Acid Yellow 7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS156245 [DBID]
AIDS-156245 [DBID]
C.I. 56205 [DBID]
NSC322919 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1<element>H</element>-benzo[<ital>de</ital>]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monosodium salt is the biological stain 'lissamine flavine FF'. ChEBI CHEBI:87233
      A member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions ; 2 and 6 respectively. The mono sodium salt is the biological stain 'lissamine flavine FF'. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:87233
      A member of the class of benzoisoquinolines that is 1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-5-sulfonic acid substituted by 4-tolyl and amino groups at positions 2 and 6 respectively. The monoso dium salt is the biological stain 'lissamine flavine FF'. ChEBI CHEBI:87233

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.753
Molar Refractivity: 98.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 82.1±3.0 dyne/cm
Molar Volume: 242.2±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-020  (Modified Grain method)
    Subcooled liquid VP: 7.15E-017 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):  0.7583
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  329.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -16.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1626
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2865  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4538
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9538
 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):  9.53E-015 Pa (7.15E-017 mm Hg)
  Log Koa (Koawin est  ): 15.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.15E+008 
       Octanol/air (Koa) model:  948 
   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 =  32.3723 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.965 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    :  157.7
      Log Koc:  2.198 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+015  hours   (5.097E+013 days)
    Half-Life from Model Lake : 1.334E+016  hours   (5.56E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.193           7.93         1000       
   Water     48.7            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  0.0935          8.1e+003     0          
     Persistence Time: 803 hr

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