ChemSpider 2D Image | C.I. Disperse Red 22 | C20H13NO2

C.I. Disperse Red 22

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID68746

More details:






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

1-(PHENYLAMINO)ANTHRAQUINONE
1-Anilino-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Anilino-9,10-anthraquinone [ACD/IUPAC Name]
1-Anilino-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-Anilinoanthraquinone
1-Anilino-Anthraquinone
1-Phenylamino-9,10-anthraquinone
220-945-4 [EINECS]
2944-28-7 [RN]
9,10-Anthracenedione, 1- (phenylamino)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SZL4M891O8 [DBID]
C.I. 60510 [DBID]
NSC 95991 [DBID]
NSC95991 [DBID]
ZINC04718449 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 503.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 189.6±27.2 °C
Index of Refraction: 1.711
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1638.90
ACD/KOC (pH 5.5): 6959.43
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1638.90
ACD/KOC (pH 7.4): 6959.43
Polar Surface Area: 46 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 225.1±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.01199
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.917E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -10.596  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5130
   Biowin2 (Non-Linear Model)     :   0.0949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0020
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1525
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 16.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  5.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2163
      Log Koc:  3.335 

 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 = 2.882 (BCF = 761.9)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.634E+009  hours   (6.807E+007 days)
    Half-Life from Model Lake : 1.782E+010  hours   (7.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       2.27e-005       1.28         1000       
   Water     4.27            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  42              8.1e+003     0          
     Persistence Time: 3.06e+003 hr




                    

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