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Search term: 128-99-4 (Found by approved synonym)
ChemSpider 2D Image | 1-AMINO-4-(3'-AMINOPHENYLAMINO)ANTHRAQUINONE-2,4'-DISULFONIC ACID | C20H15N3O8S2

1-AMINO-4-(3'-AMINOPHENYLAMINO)ANTHRAQUINONE-2,4'-DISULFONIC ACID

  • Molecular FormulaC20H15N3O8S2
  • Average mass489.478 Da
  • Monoisotopic mass489.030060 Da
  • ChemSpider ID60541

More details:

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

128-99-4 [RN]
1-AMINO-4-(3'-AMINOPHENYLAMINO)ANTHRAQUINONE-2,4'-DISULFONIC ACID
1-Amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
1-Amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid [ACD/IUPAC Name]
1-Amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dioxo-9,10-dihydro-2-anthracensulfonsäure [German] [ACD/IUPAC Name]
1-Amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
204-926-8 [EINECS]
2-Anthracenesulfonic acid, 1-amino-4-[(3-amino-4-sulfophenyl)amino]-9,10-dihydro-9,10-dioxo- [ACD/Index Name]
Acide 1-amino-4-[(3-amino-4-sulfophényl)amino]-9,10-dioxo-9,10-dihydro-2-anthracènesulfonique [French] [ACD/IUPAC Name]
[128-99-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

664OYN0ZL9 [DBID]
UNII:664OYN0ZL9 [DBID]
UNII-664OYN0ZL9 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.777
Molar Refractivity: 115.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -4.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 224 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 104.9±3.0 dyne/cm
Molar Volume: 275.2±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) =  -0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  822.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-025  (Modified Grain method)
    Subcooled liquid VP: 1.11E-021 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):  0.9557
       log Kow used: -0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.69E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.20  (KowWin est)
  Log Kaw used:  -30.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6206
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9521  (months      )
   Biowin4 (Primary Survey Model) :   2.8152  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8717
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2983
 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-019 Pa (1.11E-021 mm Hg)
  Log Koa (Koawin est  ): 29.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+013 
       Octanol/air (Koa) model:  2.24E+017 
   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 = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  3073
      Log Koc:  3.488 

 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: -0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.665E+028  hours   (3.194E+027 days)
    Half-Life from Model Lake : 8.361E+029  hours   (3.484E+028 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       4.97e-010       1.28         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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