ChemSpider 2D Image | Disperse Red 4 | C15H11NO4

Disperse Red 4

  • Molecular FormulaC15H11NO4
  • Average mass269.252 Da
  • Monoisotopic mass269.068817 Da
  • ChemSpider ID16038

More details:

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

Disperse red-4
1-Amino-4-hydroxy-2-methoxy-9,10-anthracenedione
1-Amino-4-hydroxy-2-methoxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Amino-4-hydroxy-2-methoxy-9,10-anthraquinone [ACD/IUPAC Name]
1-Amino-4-hydroxy-2-méthoxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-amino-4-hydroxy-2-methoxyanthra-9,10-quinone
1-Amino-4-hydroxy-2-methoxy-anthraquinone
2379-90-0 [RN]
9,10-Anthracenedione, 1-amino-4-hydroxy-2-methoxy- [ACD/Index Name]
Disperse Red 4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

088YQ1PU8W [DBID]
BAS 00073367 [DBID]
BRN 2420171 [DBID]
C.I. 60755 [DBID]
NSC 81265 [DBID]
NSC81265 [DBID]
ZINC03880376 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 567.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.4±3.0 kJ/mol
Flash Point: 297.3±30.1 °C
Index of Refraction: 1.706
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 447.47
ACD/KOC (pH 5.5): 2723.96
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 132.22
ACD/KOC (pH 7.4): 804.87
Polar Surface Area: 90 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 72.7±3.0 dyne/cm
Molar Volume: 183.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-008 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):  1.321
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -12.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6470
   Biowin2 (Non-Linear Model)     :   0.3844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4225  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.0850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5235
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 15.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  2.45E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.65
      Log Koc:  1.790 

 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 = 1.197 (BCF = 15.73)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+011  hours   (4.601E+009 days)
    Half-Life from Model Lake : 1.205E+012  hours   (5.019E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       2.33e-006       1.28         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.94            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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