ChemSpider 2D Image | CB6300000 | C14H10N2O2

CB6300000

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID29150

More details:






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

1,4-Diamino-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,4-Diamino-9,10-anthraquinone [ACD/IUPAC Name]
1,4-Diamino-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,4-Diaminoanthraquinone
128-95-0 [RN]
204-922-6 [EINECS]
9,10-Anthracenedione, 1,4-diamino- [ACD/Index Name]
CB6300000
Disperse violet 1
MFCD00001224 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N21HDQ0TKN [DBID]
367834_ALDRICH [DBID]
AIDS019222 [DBID]
AIDS-019222 [DBID]
C.I. 61100 [DBID]
CCRIS 4693 [DBID]
CCRIS 5603 [DBID]
NCI60_041728 [DBID]
NCIMech_000274 [DBID]
NCIOpen2_002876 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±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: 2.98
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.67
ACD/KOC (pH 5.5): 951.40
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.68
ACD/KOC (pH 7.4): 951.44
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) =  3.16
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Baughman,GL & Weber,EJ (1991)

 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):  1.13E-009  (Modified Grain method)
    MP  (exp database):  268 deg C
    VP  (exp database):  2.00E-10 mm Hg at 25 deg C
    Subcooled liquid VP: 5.06E-008 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.842
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.33 mg/L (25 deg C)
        Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.243 mg/L
    Wat Sol (Exper. database match) =  0.33
       Exper. Ref:  BAUGHMAN,GL & WEBER,EJ (1991)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-para)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-016  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.79E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.064E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -7.708  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.708
      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):  6.75E-006 Pa (5.06E-008 mm Hg)
  Log Koa (Koawin est  ): 10.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.445 
       Octanol/air (Koa) model:  0.0125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.501 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5134 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.85
      Log Koc:  1.929 

 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 = 0.770 (BCF = 5.888)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  4.79E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.887E+006  hours   (7.861E+004 days)
    Half-Life from Model Lake : 2.058E+007  hours   (8.576E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.0476          3.75         1000       
   Water     14.8            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.47e+003 hr




                    

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