ChemSpider 2D Image | 1,4-Bis(3-bromopropyl)benzene | C12H16Br2

1,4-Bis(3-bromopropyl)benzene

  • Molecular FormulaC12H16Br2
  • Average mass320.063 Da
  • Monoisotopic mass317.961853 Da
  • ChemSpider ID14489025

More details:

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

1,4-Bis(3-bromopropyl)benzene [ACD/IUPAC Name]
1,4-Bis(3-bromopropyl)benzène [French] [ACD/IUPAC Name]
1,4-Bis(3-brompropyl)benzol [German] [ACD/IUPAC Name]
Benzene, 1,4-bis(3-bromopropyl)- [ACD/Index Name]
1,4-bis-(3-bromopropyl)-benzene
19417-59-5 [RN]
MFCD14705058

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 327.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.7±3.0 kJ/mol
    Flash Point: 175.7±21.6 °C
    Index of Refraction: 1.567
    Molar Refractivity: 70.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2967.47
    ACD/KOC (pH 5.5): 10644.61
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2967.47
    ACD/KOC (pH 7.4): 10644.61
    Polar Surface Area: 0 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 41.5±3.0 dyne/cm
    Molar Volume: 214.4±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000377 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):  0.1175
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.093611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-004  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -1.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6122
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4001  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0726
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0329
 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):  0.0503 Pa (0.000377 mm Hg)
  Log Koa (Koawin est  ): 7.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.97E-005 
       Octanol/air (Koa) model:  1.22E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00215 
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  0.000972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9007 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.875E+004
      Log Koc:  4.273 

 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 = 3.719 (BCF = 5236)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      99.72  hours   (4.155 days)
    Half-Life from Model Lake :       1238  hours   (51.58 days)

 Removal In Wastewater Treatment:
    Total removal:              90.66  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.88  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       0.424           25.9         1000       
   Water     5.44            900          1000       
   Soil      40.5            1.8e+003     1000       
   Sediment  53.6            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

    Click to predict properties on the Chemicalize site


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