ChemSpider 2D Image | Disperse Red 15 | C14H9NO3

Disperse Red 15

  • Molecular FormulaC14H9NO3
  • Average mass239.226 Da
  • Monoisotopic mass239.058243 Da
  • ChemSpider ID8020

More details:






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

116-85-8 [RN]
1-Amino-4-hydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Amino-4-hydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1-Amino-4-hydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-amino-4-hydroxyanthra-9,10-quinone
1-Amino-4-hydroxyanthraquinone
9,10-Anthracenedione, 1-amino-4-hydroxy- [ACD/Index Name]
Disperse Red 15
MFCD00001223 [MDL number]
[116-85-8]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-16425 [DBID]
BRN 2216557 [DBID]
C.I. 60710 [DBID]
CCRIS 5601 [DBID]
CI 60710 [DBID]
EU-0033405 [DBID]
MLS000584985 [DBID]
NSC 1485 [DBID]
NSC1485 [DBID]
SMR000112551 [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: 510.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 262.7±30.1 °C
Index of Refraction: 1.745
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 242.45
ACD/KOC (pH 5.5): 1765.78
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 121.62
ACD/KOC (pH 7.4): 885.76
Polar Surface Area: 80 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 159.8±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    MP  (exp database):  216 deg C
    VP  (exp database):  3.00E-09 mm Hg at 25 deg C
    Subcooled liquid VP: 2.32E-007 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):  2.276
       log Kow used: 3.47 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  35.9 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.608 mg/L
    Wat Sol (Exper. database match) =  35.90
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.63E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -8.969  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  12.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5294
   Biowin2 (Non-Linear Model)     :   0.0917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1917
   Biowin6 (MITI Non-Linear Model):   0.0612
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7174
 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):  3.09E-005 Pa (2.32E-007 mm Hg)
  Log Koa (Koawin est  ): 12.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.097 
       Octanol/air (Koa) model:  0.675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.778 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3640 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.832 (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 = 1.134 (BCF = 13.63)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.443E+007  hours   (1.435E+006 days)
    Half-Life from Model Lake : 3.756E+008  hours   (1.565E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.37  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.19  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       0.00364         8.74         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.791           8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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