ChemSpider 2D Image | 4,4'-Dibromo-3,3'-dimethylbiphenyl | C14H12Br2

4,4'-Dibromo-3,3'-dimethylbiphenyl

  • Molecular FormulaC14H12Br2
  • Average mass340.053 Da
  • Monoisotopic mass337.930573 Da
  • ChemSpider ID19727056

More details:

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

1,1'-Biphenyl, 4,4'-dibromo-3,3'-dimethyl- [ACD/Index Name]
4,4'-Dibrom-3,3'-dimethylbiphenyl [German] [ACD/IUPAC Name]
4,4'-Dibromo-3,3'-dimethylbiphenyl [ACD/IUPAC Name]
4,4'-Dibromo-3,3'-diméthylbiphényle [French] [ACD/IUPAC Name]
61794-96-5 [RN]
1-BROMO-4-(4-BROMO-3-METHYLPHENYL)-2-METHYLBENZENE
4,4'-Dibromo-3,3'-dimethyl-1,1'-biphenyl

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

Density: 1.5±0.0 g/cm3
Boiling Point: 370.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 59.3±0.0 kJ/mol
Flash Point: 207.8±0.0 °C
Index of Refraction: 1.607
Molar Refractivity: 75.9±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 73320.16
ACD/KOC (pH 5.5): 105707.91
ACD/LogD (pH 7.4): 6.70
ACD/BCF (pH 7.4): 73320.16
ACD/KOC (pH 7.4): 105707.91
Polar Surface Area: 0 Å2
Polarizability: 30.1±0.0 10-24cm3
Surface Tension: 41.3±0.0 dyne/cm
Molar Volume: 219.6±0.0 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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-006  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  0.01544
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-005  atm-m3/mole
   Group Method:   8.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.310E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -2.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4743
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0260  (months      )
   Biowin4 (Primary Survey Model) :   2.9130  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1663
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4800
 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):  0.00609 Pa (4.57E-005 mm Hg)
  Log Koa (Koawin est  ): 9.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000492 
       Octanol/air (Koa) model:  0.00032 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0175 
       Mackay model           :  0.0379 
       Octanol/air (Koa) model:  0.025 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0068 E-12 cm3/molecule-sec
      Half-Life =     2.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.482E+004
      Log Koc:  4.651 

 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 = 4.406 (BCF = 2.549e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.61  hours
    Half-Life from Model Lake :        314  hours   (13.09 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.80  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       0.362           64.1         1000       
   Water     1.79            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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