ChemSpider 2D Image | MFCD02685180 | C17H16Br2O3

MFCD02685180

  • Molecular FormulaC17H16Br2O3
  • Average mass428.115 Da
  • Monoisotopic mass425.946594 Da
  • ChemSpider ID3719294

More details:

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

Bis(3-brom-5-methoxy-2-methylphenyl)methanon [German] [ACD/IUPAC Name]
Bis(3-bromo-5-methoxy-2-methylphenyl)methanone [ACD/IUPAC Name]
BIS-(3-BROMO-5-METHOXY-2-METHYL-PHENYL)-METHANONE
Bis(3-bromo-5-méthoxy-2-méthylphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, bis(3-bromo-5-methoxy-2-methylphenyl)- [ACD/Index Name]
MFCD02685180

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

Density: 1.5±0.1 g/cm3
Boiling Point: 471.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.8±28.7 °C
Index of Refraction: 1.588
Molar Refractivity: 94.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.62
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10913.84
ACD/KOC (pH 5.5): 27037.93
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10913.84
ACD/KOC (pH 7.4): 27037.93
Polar Surface Area: 36 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 280.5±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) =  6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-006 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):  0.01072
       log Kow used: 6.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.18  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7030
   Biowin2 (Non-Linear Model)     :   0.2264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6927  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9180  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3968
   Biowin6 (MITI Non-Linear Model):   0.0983
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4842
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 13.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  6.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9203 E-12 cm3/molecule-sec
      Half-Life =     0.672 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4079
      Log Koc:  3.611 

 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 = 3.221 (BCF = 1665)
       log Kow used: 6.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.248E+005  hours   (3.853E+004 days)
    Half-Life from Model Lake : 1.009E+007  hours   (4.203E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.79  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.01  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       0.00256         16.1         1000       
   Water     1.03            4.32e+003    1000       
   Soil      57.8            8.64e+003    1000       
   Sediment  41.2            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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