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Search term: 6337-00-4 (Found by approved synonym)
ChemSpider 2D Image | anthraquinone, 2-amino-3-bromo- | C14H8BrNO2

anthraquinone, 2-amino-3-bromo-

  • Molecular FormulaC14H8BrNO2
  • Average mass302.123 Da
  • Monoisotopic mass300.973846 Da
  • ChemSpider ID72823

More details:

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

228-721-8 [EINECS]
2-Amino-3-brom-9,10-anthrachinon [German] [ACD/IUPAC Name]
2-Amino-3-bromo-9,10-anthracenedione
2-Amino-3-bromo-9,10-anthraquinone [ACD/IUPAC Name]
2-Amino-3-bromo-9,10-anthraquinone [French] [ACD/IUPAC Name]
6337-00-4 [RN]
9,10-Anthracenedione, 2-amino-3-bromo- [ACD/Index Name]
anthraquinone, 2-amino-3-bromo-
[6337-00-4] [RN]
2-AMINO-3-BROMO-9,10-DIHYDROANTHRACENE-9,10-DIONE
More...

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

AIDS019972 [DBID]
AIDS-019972 [DBID]
NSC39926 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 519.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 267.9±30.1 °C
Index of Refraction: 1.726
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.55
ACD/KOC (pH 5.5): 2154.64
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.55
ACD/KOC (pH 7.4): 2154.64
Polar Surface Area: 60 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 177.5±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.33E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  1.36
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.811E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.057
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2733
   Biowin2 (Non-Linear Model)     :   0.0031
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2156  (months      )
   Biowin4 (Primary Survey Model) :   3.1055  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1072
   Biowin6 (MITI Non-Linear Model):   0.0284
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7981
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 14.057
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6042 E-12 cm3/molecule-sec
      Half-Life =     0.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.12
      Log Koc:  1.920 

 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 = 1.014 (BCF = 10.34)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+009  hours   (9.465E+007 days)
    Half-Life from Model Lake : 2.478E+010  hours   (1.033E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       4.51e-006       20.4         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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