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Search term: 75476-94-7 (Found by approved synonym)
ChemSpider 2D Image | 1-((2-Ethylhexyl)amino)-4-(methylamino)anthraquinone | C23H28N2O2

1-((2-Ethylhexyl)amino)-4-(methylamino)anthraquinone

  • Molecular FormulaC23H28N2O2
  • Average mass364.481 Da
  • Monoisotopic mass364.215088 Da
  • ChemSpider ID151389

More details:

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

1-((2-Ethylhexyl)amino)-4-(methylamino)anthraquinone
1-(Methylamino)-4-((2-ethylhexyl)amino)anthraquinone
1-[(2-Ethylhexyl)amino]-4-(methylamino)-9,10-anthracenedione
1-[(2-Ethylhexyl)amino]-4-(methylamino)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-[(2-Ethylhexyl)amino]-4-(methylamino)-9,10-anthraquinone [ACD/IUPAC Name]
1-[(2-Éthylhexyl)amino]-4-(méthylamino)-9,10-anthraquinone [French] [ACD/IUPAC Name]
278-219-8 [EINECS]
75476-94-7 [RN]
9,10-Anthracenedione, 1-((2-ethylhexyl)amino)-4-(methylamino)-
9,10-Anthracenedione, 1-[(2-ethylhexyl)amino]-4-(methylamino)- [ACD/Index Name]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 571.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 181.1±30.3 °C
Index of Refraction: 1.620
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 3652.60
ACD/KOC (pH 5.5): 10251.87
ACD/LogD (pH 7.4): 5.36
ACD/BCF (pH 7.4): 6953.58
ACD/KOC (pH 7.4): 19516.82
Polar Surface Area: 58 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 313.9±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-008 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):  0.0001223
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034817 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.961E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2286
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3772  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2052
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6683
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 19.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  1.8E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6199 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.194E+004
      Log Koc:  4.077 

 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 = 3.122 (BCF = 1323)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.042E+010  hours   (3.351E+009 days)
    Half-Life from Model Lake : 8.773E+011  hours   (3.655E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       2.8e-006        5.28         1000       
   Water     1.63            900          1000       
   Soil      40.4            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 4.07e+003 hr

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