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Search term: 69563-51-5 (Found by approved synonym)
ChemSpider 2D Image | N-(4-Amino-3-methoxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)benzenesulfonamide | C21H16N2O5S

N-(4-Amino-3-methoxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)benzenesulfonamide

  • Molecular FormulaC21H16N2O5S
  • Average mass408.427 Da
  • Monoisotopic mass408.078003 Da
  • ChemSpider ID100653

More details:

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

274-040-4 [EINECS]
69563-51-5 [RN]
Benzenesulfonamide, N-(4-amino-9,10-dihydro-3-methoxy-9,10-dioxo-1-anthracenyl)- [ACD/Index Name]
N-(4-Amino-3-methoxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)benzenesulfonamide [ACD/IUPAC Name]
N-(4-Amino-3-méthoxy-9,10-dioxo-9,10-dihydro-1-anthracényl)benzènesulfonamide [French] [ACD/IUPAC Name]
N-(4-Amino-3-methoxy-9,10-dioxo-9,10-dihydro-1-anthracenyl)benzolsulfonamid [German] [ACD/IUPAC Name]
N-(4-Amino-3-methoxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)benzenesulfonamide
N-(4-Amino-9,10-dihydro-3-methoxy-9,10-dioxo-1-anthracenyl)benzenesulfonamide
[69563-51-5] [RN]
N-(4-AMINO-3-METHOXY-9,10-DIOXOANTHRACEN-1-YL)BENZENESULFONAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC05138621 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 687.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 369.3±34.3 °C
Index of Refraction: 1.700
Molar Refractivity: 106.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 670.03
ACD/KOC (pH 5.5): 3663.70
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 485.61
ACD/KOC (pH 7.4): 2655.27
Polar Surface Area: 124 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 274.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-011 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):  0.04971
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.892E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -15.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5930
   Biowin2 (Non-Linear Model)     :   0.1741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0806  (months      )
   Biowin4 (Primary Survey Model) :   3.1877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8632
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 20.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  3.72E+007 
   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 = 200.8296 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  1482
      Log Koc:  3.171 

 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 = 1.730 (BCF = 53.76)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.123E+014  hours   (1.718E+013 days)
    Half-Life from Model Lake : 4.498E+015  hours   (1.874E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       8.61e-007       1.28         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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