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Search term: 27312-17-0 (Found by approved synonym)
ChemSpider 2D Image | MFCD00468023 | C14H9BrN2O4

MFCD00468023

  • Molecular FormulaC14H9BrN2O4
  • Average mass349.136 Da
  • Monoisotopic mass347.974548 Da
  • ChemSpider ID31130

More details:

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

1,5-Diamino-2-brom-4,8-dihydroxy-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,5-Diamino-2-bromo-4,8-dihydroxy-9,10-anthracenedione
1,5-Diamino-2-bromo-4,8-dihydroxy-9,10-anthraquinone [ACD/IUPAC Name]
1,5-Diamino-2-bromo-4,8-dihydroxy-9,10-anthraquinone [French] [ACD/IUPAC Name]
1,5-diamino-2-bromo-4,8-dihydroxyanthracene-9,10-dione
1,5-diaminobromo-4,8-dihydroxyanthraquinone
248-395-0 [EINECS]
250-817-3 [EINECS]
27312-17-0 [RN]
9,10-Anthracenedione, 1,5-diamino-2-bromo-4,8-dihydroxy- [ACD/Index Name]
More...

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

K26YA0E1FU [DBID]
BRN 2167957 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 679.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.2±3.0 kJ/mol
Flash Point: 364.5±31.5 °C
Index of Refraction: 1.845
Molar Refractivity: 78.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 851.36
ACD/KOC (pH 5.5): 3731.89
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 6.56
ACD/KOC (pH 7.4): 28.76
Polar Surface Area: 127 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 110.1±3.0 dyne/cm
Molar Volume: 176.7±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-011 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):  0.07097
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.222 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 :   2.71E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.120E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -15.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2488
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0895  (months      )
   Biowin4 (Primary Survey Model) :   3.0087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0866
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6282
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 20.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  6.84E+007 
   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 =  41.9616 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  383.5
      Log Koc:  2.584 

 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 = 1.919 (BCF = 82.95)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.037E+014  hours   (1.682E+013 days)
    Half-Life from Model Lake : 4.404E+015  hours   (1.835E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       8.1e-007        6.12         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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