ChemSpider 2D Image | 3-Bromo-2-(bromomethyl)biphenyl | C13H10Br2

3-Bromo-2-(bromomethyl)biphenyl

  • Molecular FormulaC13H10Br2
  • Average mass326.026 Da
  • Monoisotopic mass323.914917 Da
  • ChemSpider ID9028828

More details:

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

1,1'-Biphenyl, 3-bromo-2-(bromomethyl)- [ACD/Index Name]
3-Brom-2-(brommethyl)biphenyl [German] [ACD/IUPAC Name]
3-Bromo-2-(bromomethyl)biphenyl [ACD/IUPAC Name]
3-Bromo-2-(bromométhyl)biphényle [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 381.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 215.4±23.8 °C
Index of Refraction: 1.629
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6633.43
ACD/KOC (pH 5.5): 18931.79
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6633.43
ACD/KOC (pH 7.4): 18931.79
Polar Surface Area: 0 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 200.4±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-006  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  0.1609
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17529 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -3.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.606
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5639
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0158
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6426
 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):  0.00788 Pa (5.91E-005 mm Hg)
  Log Koa (Koawin est  ): 8.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  9.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.00786 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1417 E-12 cm3/molecule-sec
      Half-Life =     2.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+004
      Log Koc:  4.519 

 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 = 3.564 (BCF = 3665)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      52.18  hours   (2.174 days)
    Half-Life from Model Lake :      720.7  hours   (30.03 days)

 Removal In Wastewater Treatment:
    Total removal:              88.78  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.97  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.831           62           1000       
   Water     6.7             900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  46.2            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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