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ChemSpider 2D Image | C.I.Pigment Red 122 | C22H16N2O2

C.I.Pigment Red 122

  • Molecular FormulaC22H16N2O2
  • Average mass340.375 Da
  • Monoisotopic mass340.121185 Da
  • ChemSpider ID9557143

More details:






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

16043-40-6 [RN]
3,10-Dimethyl-5,12-dihydrochinolino[2,3-b]acridin-7,14-dion [German] [ACD/IUPAC Name]
3,10-dimethyl-5,12-dihydroquino[2,3-b]acridine-7,14-dione
3,10-Diméthyl-5,12-dihydroquinoléino[2,3-b]acridine-7,14-dione [French] [ACD/IUPAC Name]
3,10-Dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione [ACD/IUPAC Name]
5,12-Dihydro-3,10-dimethylquino[2,3-b]acridine-7,14-dione
C.I.Pigment Red 122
Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-3,10-dimethyl- [ACD/Index Name]
2,9-Dimethylquinacridone
3,10-DIMETHYL-5,12-DIHYDRO-5,12-DIAZAPENTACENE-7,14-DIONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 595.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 218.6±30.3 °C
Index of Refraction: 1.676
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1600.79
ACD/KOC (pH 5.5): 6843.22
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1600.79
ACD/KOC (pH 7.4): 6843.22
Polar Surface Area: 58 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 54.4±3.0 dyne/cm
Molar Volume: 260.3±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-009 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):  4.258
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.251E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -13.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2410
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   2.9584  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2317
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0103
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  2.65E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+004
      Log Koc:  4.002 

 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 = 0.363 (BCF = 2.307)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.617E+012  hours   (6.738E+010 days)
    Half-Life from Model Lake : 1.764E+013  hours   (7.35E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.56e-006       1.28         1000       
   Water     15              1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.34e+003 hr




                    

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