ChemSpider 2D Image | 1-Amino-9,10-dioxo-4-[(3-sulfamoylphenyl)amino]-9,10-dihydro-2-anthracenesulfonic acid | C20H15N3O7S2

1-Amino-9,10-dioxo-4-[(3-sulfamoylphenyl)amino]-9,10-dihydro-2-anthracenesulfonic acid

  • Molecular FormulaC20H15N3O7S2
  • Average mass473.479 Da
  • Monoisotopic mass473.035126 Da
  • ChemSpider ID239818

More details:

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

1-Amino-9,10-dioxo-4-[(3-sulfamoylphenyl)amino]-9,10-dihydro-2-anthracenesulfonic acid [ACD/IUPAC Name]
1-Amino-9,10-dioxo-4-[(3-sulfamoylphenyl)amino]-9,10-dihydro-2-anthracensulfonsäure [German] [ACD/IUPAC Name]
1-amino-9,10-dioxo-4-[(3-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid
2-Anthracenesulfonic acid, 1-amino-4-[[3-(aminosulfonyl)phenyl]amino]-9,10-dihydro-9,10-dioxo- [ACD/Index Name]
500363-63-3 [RN]
Acide 1-amino-9,10-dioxo-4-[(3-sulfamoylphényl)amino]-9,10-dihydro-2-anthracènesulfonique [French] [ACD/IUPAC Name]
1-amino-4-(3-(aminosulfonyl)anilino)-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid
1-Amino-9,10-dioxo-4-(3-sulfamoylanilino)anthracene-2-sulfonic acid
1-amino-9,10-dioxo-4-(3-sulfamoylphenylamino)-9,10-dihydroanthracene-2-sulfonic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471225/

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

NCGC00014173 [DBID]
NCI60_000393 [DBID]
NCIStruc1_001556 [DBID]
NCIStruc2_001807 [DBID]
NSC117079 [DBID]
NSC-117079 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.750
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 0.48
    ACD/LogD (pH 5.5): -3.20
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 203 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 92.5±3.0 dyne/cm
    Molar Volume: 279.1±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-022  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.2548
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10964 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 :   8.02E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.607E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -24.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1555
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9802  (months      )
   Biowin4 (Primary Survey Model) :   2.9250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6803
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7390
 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):  1.48E-016 Pa (1.11E-018 mm Hg)
  Log Koa (Koawin est  ): 25.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+010 
       Octanol/air (Koa) model:  2.91E+012 
   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 =  51.9463 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 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    :  234
      Log Koc:  2.369 

 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: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+023  hours   (6.619E+021 days)
    Half-Life from Model Lake : 1.733E+024  hours   (7.221E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.04e-007       4.94         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.22e+003 hr

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