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Search term: BrCc1ccc(cc1)-c1ccc(CBr)cc1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 4,4'-Bis(bromomethyl)biphenyl | C14H12Br2

4,4'-Bis(bromomethyl)biphenyl

  • Molecular FormulaC14H12Br2
  • Average mass340.053 Da
  • Monoisotopic mass337.930573 Da
  • ChemSpider ID539822

More details:






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

1,1'-Biphenyl, 4,4'-bis(bromomethyl)- [ACD/Index Name]
4,4'-Bis(brommethyl)biphenyl [German] [ACD/IUPAC Name]
4,4'-Bis(bromomethyl)-1,1'-biphenyl
4,4'-Bis(bromomethyl)biphenyl [ACD/IUPAC Name]
4,4'-Bis(bromométhyl)biphényle [French] [ACD/IUPAC Name]
4,4'-Bis-bromomethyl-biphenyl
[20248-86-6]
1-(bromomethyl)-4-[4-(bromomethyl)phenyl]benzene
1,1'-Biphenyl,4,4'-bis(bromomethyl)-
20248-86-6 [RN]
More...

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

BAS 00171183 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 399.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 228.9±25.7 °C
Index of Refraction: 1.631
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3708.01
ACD/KOC (pH 5.5): 12484.88
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3708.01
ACD/KOC (pH 7.4): 12484.88
Polar Surface Area: 0 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 213.7±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.1324
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052766 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.286E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -3.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4933
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1517
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7761
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 9.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.000311 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.0243 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9214 E-12 cm3/molecule-sec
      Half-Life =     2.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.121E+004
      Log Koc:  4.787 

 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 = 3.565 (BCF = 3670)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.3  hours   (6.803 days)
    Half-Life from Model Lake :       1936  hours   (80.66 days)

 Removal In Wastewater Treatment:
    Total removal:              88.77  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.00  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.674           52.2         1000       
   Water     6.74            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  46.5            8.1e+003     0          
     Persistence Time: 1.99e+003 hr




                    

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