ChemSpider 2D Image | 1,4-Diamino-2,3-dihydroanthraquinone | C14H12N2O2

1,4-Diamino-2,3-dihydroanthraquinone

  • Molecular FormulaC14H12N2O2
  • Average mass240.257 Da
  • Monoisotopic mass240.089874 Da
  • ChemSpider ID4511053

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

1,4-Diamino-2,3-dihydro-9,10-anthracendion [German] [ACD/IUPAC Name]
1,4-Diamino-2,3-dihydro-9,10-anthracenedione [ACD/IUPAC Name]
1,4-Diamino-2,3-dihydro-9,10-anthracènedione [French] [ACD/IUPAC Name]
1,4-Diamino-2,3-dihydroanthracene-9,10-dione
1,4-Diamino-2,3-dihydroanthraquinone [Wiki]
201-367-1 [EINECS]
81-63-0 [RN]
9,10-Anthracenedione, 1,4-diamino-2,3-dihydro- [ACD/Index Name]
U46FO9XL97
1,4-DIAMINO-2,3,9,10-TETRAHYDROANTHRACENE-9,10-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2125631 [DBID]
CCRIS 5607 [DBID]
NSC 23123 [DBID]
NSC23123 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 375.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.7±27.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 66.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 10.12
    ACD/KOC (pH 5.5): 165.57
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.19
    ACD/KOC (pH 7.4): 232.01
    Polar Surface Area: 86 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 69.3±5.0 dyne/cm
    Molar Volume: 171.0±5.0 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) =  0.24
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  418.18  (Adapted Stein & Brown method)
        Melting Pt (deg C):  174.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.47E-008  (Modified Grain method)
        Subcooled liquid VP: 2.99E-006 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):  1.706e+005
           log Kow used: 0.24 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.6233e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.570E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.24  (KowWin est)
      Log Kaw used:  -14.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.535
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9545
       Biowin2 (Non-Linear Model)     :   0.7132
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6721  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5432  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3717
       Biowin6 (MITI Non-Linear Model):   0.0864
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2149
     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):  0.000399 Pa (2.99E-006 mm Hg)
      Log Koa (Koawin est  ): 14.535
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00753 
           Octanol/air (Koa) model:  84.1 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.214 
           Mackay model           :  0.376 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  60.4818 E-12 cm3/molecule-sec
          Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.122 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
          Half-Life =     0.033 Days (at 7E11 mol/cm3)
          Half-Life =     48.221 Min
       Fraction sorbed to airborne particulates (phi): 0.295 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  141.3
          Log Koc:  2.150 
    
     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: 0.24 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.319E+012  hours   (3.049E+011 days)
        Half-Life from Model Lake : 7.984E+013  hours   (3.327E+012 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       2.32e-009       0.676        1000       
       Water     45.3            900          1000       
       Soil      54.6            1.8e+003     1000       
       Sediment  0.0884          8.1e+003     0          
         Persistence Time: 988 hr
    
    
    
    
                        

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