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Search term: 14608-27-6 (Found by approved synonym)
ChemSpider 2D Image | 1-Amino-5-((7-oxo-7H-benz(de)anthracen-3-yl)amino)anthraquinone | C31H18N2O3

1-Amino-5-((7-oxo-7H-benz(de)anthracen-3-yl)amino)anthraquinone

  • Molecular FormulaC31H18N2O3
  • Average mass466.486 Da
  • Monoisotopic mass466.131744 Da
  • ChemSpider ID76274

More details:

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

14608-27-6 [RN]
1-Amino-5-((7-oxo-7H-benz(de)anthracen-3-yl)amino)anthraquinone
1-Amino-5-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]-9,10-anthracenedione
1-Amino-5-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Amino-5-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]-9,10-anthraquinone [ACD/IUPAC Name]
1-Amino-5-[(7-oxo-7H-benzo[de]anthracén-3-yl)amino]-9,10-anthraquinone [French] [ACD/IUPAC Name]
238-645-7 [EINECS]
9,10-Anthracenedione, 1-amino-5-[(7-oxo-7H-benz[de]anthracen-3-yl)amino]- [ACD/Index Name]
[14608-27-6] [RN]
14835-02-0 [RN]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 760.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 414.0±32.9 °C
Index of Refraction: 1.819
Molar Refractivity: 137.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 38141.44
ACD/KOC (pH 5.5): 66213.67
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 38141.44
ACD/KOC (pH 7.4): 66213.67
Polar Surface Area: 89 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 81.5±3.0 dyne/cm
Molar Volume: 316.9±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) =  8.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  728.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-017  (Modified Grain method)
    Subcooled liquid VP: 2.83E-014 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):  3.661e-006
       log Kow used: 8.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8797e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.66  (KowWin est)
  Log Kaw used:  -18.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0784
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8309  (months      )
   Biowin4 (Primary Survey Model) :   2.8913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5146
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3267
 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):  3.77E-012 Pa (2.83E-014 mm Hg)
  Log Koa (Koawin est  ): 27.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+005 
       Octanol/air (Koa) model:  1.02E+015 
   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 = 266.2829 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.921 Min
   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    :  4.766E+006
      Log Koc:  6.678 

 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 = 1.697 (BCF = 49.73)
       log Kow used: 8.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.701E+017  hours   (1.959E+016 days)
    Half-Life from Model Lake : 5.128E+018  hours   (2.137E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       4.73e-007       0.964        1000       
   Water     1.15            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 6.25e+003 hr

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