ChemSpider 2D Image | 1-Amino-2,4-dibromoanthraquinone | C14H7Br2NO2

1-Amino-2,4-dibromoanthraquinone

  • Molecular FormulaC14H7Br2NO2
  • Average mass381.019 Da
  • Monoisotopic mass378.884338 Da
  • ChemSpider ID6429

More details:

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

Dibromoaminoanthraquinone
1-Amino-2,4-dibrom-9,10-anthrachinon [German] [ACD/IUPAC Name]
1-Amino-2,4-dibromanthracen-9,10-dion
1-amino-2,4-dibromo-9,10-Anthracenedione
1-Amino-2,4-dibromo-9,10-anthraquinone [ACD/IUPAC Name]
1-Amino-2,4-dibromo-9,10-anthraquinone [French] [ACD/IUPAC Name]
1-AMINO-2,4-DIBROMO-9,10-DIHYDROANTHRACENE-9,10-DIONE
1-Amino-2,4-dibromoanthraquinone
201-354-0 [EINECS]
81-49-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RF75O3IKOZ [DBID]
AE-641/00127034 [DBID]
AI3-16445 [DBID]
BAS 00104951 [DBID]
BRN 1993373 [DBID]
CCRIS 5884 [DBID]
HSDB 5241 [DBID]
NCI-C55458 [DBID]
NSC 3529 [DBID]
NSC3529 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.0±0.1 g/cm3
Boiling Point: 550.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.7±30.1 °C
Index of Refraction: 1.742
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2545.57
ACD/KOC (pH 5.5): 9537.98
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2545.57
ACD/KOC (pH 7.4): 9537.98
Polar Surface Area: 60 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 193.7±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    MP  (exp database):  221 deg C
    Subcooled liquid VP: 1.8E-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):  0.009132
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83773 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.906E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1254
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9052  (months      )
   Biowin4 (Primary Survey Model) :   2.8382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0310
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7027
 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):  2.4E-005 Pa (1.8E-007 mm Hg)
  Log Koa (Koawin est  ): 16.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  6.89E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.819 
       Mackay model           :  0.909 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2356 E-12 cm3/molecule-sec
      Half-Life =     8.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.864 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  140.3
      Log Koc:  2.147 

 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 = 2.547 (BCF = 352.1)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.42E+009  hours   (2.675E+008 days)
    Half-Life from Model Lake : 7.004E+010  hours   (2.918E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       8.18e-006       208          1000       
   Water     4.86            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  28.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr

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