ChemSpider 2D Image | CB6450000 | C14H10N2O2

CB6450000

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID8239

More details:






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

131-14-6 [RN]
2,6-Diamino-9,10-anthrachinon [German] [ACD/IUPAC Name]
2,6-Diamino-9,10-anthraquinone [ACD/IUPAC Name]
2,6-Diamino-9,10-anthraquinone [French] [ACD/IUPAC Name]
2,6-diaminoanthra-9,10-quinone
2,6-diaminoanthracene-9,10-dione
2,6-Diaminoanthraquinone
205-013-7 [EINECS]
9,10-Anthracenedione, 2,6-diamino- [ACD/Index Name]
CB6450000
More...

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

3DY0EUZ2ZM [DBID]
MFCD00001234 [DBID]
AI3-52500 [DBID]
BRN 2809383 [DBID]
CCRIS 5604 [DBID]
D12007_ALDRICH [DBID]
NSC 39935 [DBID]
NSC39935 [DBID]
UNII:3DY0EUZ2ZM [DBID]
UNII-3DY0EUZ2ZM [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 551.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 287.6±30.1 °C
Index of Refraction: 1.757
Molar Refractivity: 67.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.89
ACD/KOC (pH 5.5): 192.23
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.89
ACD/KOC (pH 7.4): 192.24
Polar Surface Area: 86 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 80.9±3.0 dyne/cm
Molar Volume: 163.6±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.28E-007 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):  109.3
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.925E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -13.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1803
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3578  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2428  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0272
   Biowin6 (MITI Non-Linear Model):   0.0119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0759
 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):  7.04E-005 Pa (5.28E-007 mm Hg)
  Log Koa (Koawin est  ): 15.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0426 
       Octanol/air (Koa) model:  490 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7237 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.69 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.42
      Log Koc:  1.911 

 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 = -0.377 (BCF = 0.4198)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+012  hours   (9.485E+010 days)
    Half-Life from Model Lake : 2.483E+013  hours   (1.035E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.42e-008       3.1          1000       
   Water     32.7            900          1000       
   Soil      67.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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