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


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

More details:

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-dihydroanthraquinone [Wiki]
9,10-Anthracenedione, 1,4-diamino-2,3-dihydro- [ACD/Index Name]
1,4-Diaminoanthraquinone (leuco compound)
201-367-1 [EINECS]

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

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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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