ChemSpider 2D Image | 2-(Bromomethyl)-3-methyl-1,4-naphthoquinone | C12H9BrO2

2-(Bromomethyl)-3-methyl-1,4-naphthoquinone

  • Molecular FormulaC12H9BrO2
  • Average mass265.103 Da
  • Monoisotopic mass263.978577 Da
  • ChemSpider ID142745

More details:

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

1,4-Naphthalenedione, 2-(bromomethyl)-3-methyl- [ACD/Index Name]
2-(Brommethyl)-3-methyl-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-(Bromomethyl)-3-methyl-1,4-naphthoquinone [ACD/IUPAC Name]
2-(Bromométhyl)-3-méthyl-1,4-naphtoquinone [French] [ACD/IUPAC Name]
3-Br-Me-Menadione
3-Bromomethylmenadione
50371-29-4 [RN]
5451-49-0 [RN]
MFCD18969247

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

Density: 1.5±0.1 g/cm3
Boiling Point: 358.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 119.0±14.4 °C
Index of Refraction: 1.612
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.90
ACD/KOC (pH 5.5): 779.05
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.90
ACD/KOC (pH 7.4): 779.05
Polar Surface Area: 34 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 172.8±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-006  (Modified Grain method)
    Subcooled liquid VP: 5.76E-005 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):  43.95
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.306 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Quinone/Hydroquinone
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5888
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3384
   Biowin6 (MITI Non-Linear Model):   0.0436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0239
 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):  0.00768 Pa (5.76E-005 mm Hg)
  Log Koa (Koawin est  ): 10.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.0136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0139 
       Mackay model           :  0.0303 
       Octanol/air (Koa) model:  0.521 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3877 E-12 cm3/molecule-sec
      Half-Life =     0.939 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec
      Half-Life =     1.119 Days (at 7E11 mol/cm3)
      Half-Life =     26.866 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.55
      Log Koc:  1.937 

 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 = 0.846 (BCF = 7.017)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.711E+006  hours   (7.131E+004 days)
    Half-Life from Model Lake : 1.867E+007  hours   (7.78E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00426         12.3         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.358           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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