ChemSpider 2D Image | 6-Bromo-5,8-dihydroxy-7-methyl-1,4-naphthoquinone | C11H7BrO4

6-Bromo-5,8-dihydroxy-7-methyl-1,4-naphthoquinone

  • Molecular FormulaC11H7BrO4
  • Average mass283.075 Da
  • Monoisotopic mass281.952759 Da
  • ChemSpider ID335743

More details:

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

1,4-Naphthalenedione, 6-bromo-5,8-dihydroxy-7-methyl- [ACD/Index Name]
6-Brom-5,8-dihydroxy-7-methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
6-Bromo-5,8-dihydroxy-7-methyl-1,4-naphthoquinone [ACD/IUPAC Name]
6-Bromo-5,8-dihydroxy-7-méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Bromo-5,8-dihydroxy-3-methyl-1,4-naphthalenedione
2-Bromo-5,8-dihydroxy-3-methylnaphthoquinone

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

NCI60_021610 [DBID]
NSC662383 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 532.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 276.0±30.1 °C
Index of Refraction: 1.707
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 152.48
ACD/KOC (pH 5.5): 1124.23
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 3.54
ACD/KOC (pH 7.4): 26.07
Polar Surface Area: 75 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 151.9±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 1.34E-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):  41.15
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4583.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -9.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8024
   Biowin2 (Non-Linear Model)     :   0.2314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4306  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4545
   Biowin6 (MITI Non-Linear Model):   0.2430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3051
 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):  1.79E-005 Pa (1.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.858 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4750 E-12 cm3/molecule-sec
      Half-Life =     1.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.546 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 1.303 (BCF = 20.07)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.611E+007  hours   (2.755E+006 days)
    Half-Life from Model Lake : 7.212E+008  hours   (3.005E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       0.000974        23.1         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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