ChemSpider 2D Image | Bromamine acid | C14H8BrNO5S

Bromamine acid

  • Molecular FormulaC14H8BrNO5S
  • Average mass382.186 Da
  • Monoisotopic mass380.930634 Da
  • ChemSpider ID21211

More details:

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

116-81-4 [RN]
1-Amino-4-brom-9,10-dioxo-9,10-dihydro-2-anthracensulfonsäure [German] [ACD/IUPAC Name]
1-Amino-4-bromo-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid
1-Amino-4-bromo-9,10-dioxo-9,10-dihydro-2-anthracenesulfonic acid [ACD/IUPAC Name]
1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
1-amino-4-bromoanthraquinone-2-sulfonic acid
204-159-9 [EINECS]
2-Anthracenesulfonic acid, 1-amino-4-bromo-9,10-dihydro-9,10-dioxo- [ACD/Index Name]
Acide 1-amino-4-bromo-9,10-dioxo-9,10-dihydro-2-anthracènesulfonique [French] [ACD/IUPAC Name]
Bromamine acid
More...

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

SBZ7FUN4BK [DBID]
BAS 00101828 [DBID]
NSC 7574 [DBID]
NSC164929 [DBID]
NSC7574 [DBID]
UNII:SBZ7FUN4BK [DBID]
UNII-SBZ7FUN4BK [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H32110
      36/37/38 Alfa Aesar H32110
      H315-H319-H335 Alfa Aesar H32110
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H32110
      Warning Alfa Aesar H32110
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H32110

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 123 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 85.3±3.0 dyne/cm
Molar Volume: 200.3±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-012 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):  0.2573
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.362E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -17.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0114
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1809  (months      )
   Biowin4 (Primary Survey Model) :   3.0116  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0795
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 18.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  5.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0544 E-12 cm3/molecule-sec
      Half-Life =    10.144 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.477E+015  hours   (2.282E+014 days)
    Half-Life from Model Lake : 5.974E+016  hours   (2.489E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.56e-006       243          1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

Click to predict properties on the Chemicalize site


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