ChemSpider 2D Image | 1,1'-Methylenebis(2-bromobenzene) | C13H10Br2

1,1'-Methylenebis(2-bromobenzene)

  • Molecular FormulaC13H10Br2
  • Average mass326.026 Da
  • Monoisotopic mass323.914917 Da
  • ChemSpider ID10275510

More details:






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

1,1'-Methylenbis(2-brombenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(2-bromobenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(2-bromobenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-methylenebis[2-bromo- [ACD/Index Name]
108882-48-0 [RN]
2,2'-dibromodiphenylmethane
61592-89-0 [RN]
BENZENE, 1,1'-METHYLENEBIS[BROMO-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 361.5±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 201.2±21.6 °C
Index of Refraction: 1.623
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 5.62
ACD/BCF (pH 5.5): 10967.82
ACD/KOC (pH 5.5): 27133.57
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 10967.82
ACD/KOC (pH 7.4): 27133.57
Polar Surface Area: 0 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 201.2±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000187 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):  0.09691
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-005  atm-m3/mole
   Group Method:   1.65E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -2.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4263
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1318  (months      )
   Biowin4 (Primary Survey Model) :   3.0018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0858
   Biowin6 (MITI Non-Linear Model):   0.0454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0491
 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):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 8.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  4.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.00397 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9248 E-12 cm3/molecule-sec
      Half-Life =     2.725 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.703 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.087E+004
      Log Koc:  4.490 

 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 = 3.763 (BCF = 5788)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      65.91  hours   (2.746 days)
    Half-Life from Model Lake :      870.5  hours   (36.27 days)

 Removal In Wastewater Treatment:
    Total removal:              91.09  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.29  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.475           65.4         1000       
   Water     3.75            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  54.7            1.3e+004     0          
     Persistence Time: 3.42e+003 hr




                    

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