Found 51 results

Search term: MF = 'C_{16}H_{14}Br_{2}'
ChemSpider 2D Image | 1,1'-[(2E)-2,3-Dibromo-2-butene-1,4-diyl]dibenzene | C16H14Br2

1,1'-[(2E)-2,3-Dibromo-2-butene-1,4-diyl]dibenzene

  • Molecular FormulaC16H14Br2
  • Average mass366.090 Da
  • Monoisotopic mass363.946198 Da
  • ChemSpider ID4873027

  • Double-bond stereo - Double-bond stereo

More details:

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

1,1'-[(2E)-2,3-Dibrom-2-buten-1,4-diyl]dibenzol [German] [ACD/IUPAC Name]
1,1'-[(2E)-2,3-Dibromo-2-butene-1,4-diyl]dibenzene [ACD/IUPAC Name]
1,1'-[(2E)-2,3-Dibromo-2-butène-1,4-diyl]dibenzène [French] [ACD/IUPAC Name]
Benzene, 1,1'-[(2E)-2,3-dibromo-2-butene-1,4-diyl]bis- [ACD/Index Name]
BENZENE, 1,1'-(2,3-DIBROMO-2-BUTENE-1,4-DIYL)BIS-, (E)-

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

Density: 1.6±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 236.0±28.0 °C
Index of Refraction: 1.639
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.39
ACD/BCF (pH 5.5): 42500.00
ACD/KOC (pH 5.5): 71545.73
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 42500.00
ACD/KOC (pH 7.4): 71545.73
Polar Surface Area: 0 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 235.5±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  0.0209
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.053914 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.457E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -2.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3424  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2127
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7927
 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):  0.00199 Pa (1.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00151 
       Octanol/air (Koa) model:  0.000299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0517 
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  0.0233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9941 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.757 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.144917 E-17 cm3/molecule-sec
      Half-Life =     7.908 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.897E+005
      Log Koc:  5.278 

 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 = 4.146 (BCF = 1.398e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      30.53  hours   (1.272 days)
    Half-Life from Model Lake :      493.5  hours   (20.56 days)

 Removal In Wastewater Treatment:
    Total removal:              93.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  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       0.192           12.6         1000       
   Water     3.06            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  63.6            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

Click to predict properties on the Chemicalize site


Advertisement