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Search term: MF = 'C_{10}H_{12}Br_{2}'
ChemSpider 2D Image | 1,4-DIBROMO-2,5-DIETHYLBENZENE | C10H12Br2

1,4-DIBROMO-2,5-DIETHYLBENZENE

  • Molecular FormulaC10H12Br2
  • Average mass292.010 Da
  • Monoisotopic mass289.930573 Da
  • ChemSpider ID15522739

More details:

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

1,4-Dibrom-2,5-diethylbenzol [German] [ACD/IUPAC Name]
1,4-DIBROMO-2,5-DIETHYLBENZENE [ACD/IUPAC Name]
1,4-Dibromo-2,5-diéthylbenzène [French] [ACD/IUPAC Name]
Benzene, 1,4-dibromo-2,5-diethyl- [ACD/Index Name]
(R)-2-((tert-Butoxycarbonyl)amino)-6-(2,2,2-trifluoroacetamido)hexanoic acid
[40787-48-2] [RN]
40787-48-2 [RN]
98%
Boc-D-Lys(Tfa)-OH
BS-17225
More...

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

CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 298.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 153.8±25.2 °C
Index of Refraction: 1.561
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3183.52
ACD/KOC (pH 5.5): 11193.76
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3183.52
ACD/KOC (pH 7.4): 11193.76
Polar Surface Area: 0 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 187.4±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00417 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):  0.138
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-003  atm-m3/mole
   Group Method:   2.56E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.065E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -1.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4972
   Biowin2 (Non-Linear Model)     :   0.0342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1322  (months      )
   Biowin4 (Primary Survey Model) :   2.9824  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0828
   Biowin6 (MITI Non-Linear Model):   0.0536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2425
 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):  0.556 Pa (0.00417 mm Hg)
  Log Koa (Koawin est  ): 6.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E-006 
       Octanol/air (Koa) model:  2.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000195 
       Mackay model           :  0.000431 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2676 E-12 cm3/molecule-sec
      Half-Life =     3.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4429
      Log Koc:  3.646 

 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 = 3.804 (BCF = 6373)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.00256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.135  hours
    Half-Life from Model Lake :      166.6  hours   (6.94 days)

 Removal In Wastewater Treatment:
    Total removal:              91.92  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    88.60  percent
    Total to Air:                2.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.886           78.6         1000       
   Water     2.91            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  46              1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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