ChemSpider 2D Image | (2E,4E)-8-Bromo-6,7-dichloro-3,7-dimethyl-2,4-octadienal | C10H13BrCl2O

(2E,4E)-8-Bromo-6,7-dichloro-3,7-dimethyl-2,4-octadienal

  • Molecular FormulaC10H13BrCl2O
  • Average mass300.020 Da
  • Monoisotopic mass297.952667 Da
  • ChemSpider ID17214536

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-8-Brom-6,7-dichlor-3,7-dimethyl-2,4-octadienal [German] [ACD/IUPAC Name]
(2E,4E)-8-Bromo-6,7-dichloro-3,7-dimethyl-2,4-octadienal [ACD/IUPAC Name]
(2E,4E)-8-Bromo-6,7-dichloro-3,7-diméthyl-2,4-octadiénal [French] [ACD/IUPAC Name]
(2E,4E)-8-bromo-6,7-dichloro-3,7-dimethylocta-2,4-dienal
2,4-Octadienal, 8-bromo-6,7-dichloro-3,7-dimethyl-, (2E,4E)- [ACD/Index Name]
(-)-8-Bromo-6,7-dichloro-3,7-dimethyl-2E,4E-octadienal
8-bromo-6,7-dichloro-3,7-dimethylocta-2,4-dienal
935747-28-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 375.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 180.7±27.9 °C
Index of Refraction: 1.527
Molar Refractivity: 65.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.38
ACD/KOC (pH 5.5): 1595.65
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 209.38
ACD/KOC (pH 7.4): 1595.65
Polar Surface Area: 17 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 214.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00051  (Modified Grain method)
    Subcooled liquid VP: 0.0011 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):  4.218
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.773E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -3.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4365
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0289  (months      )
   Biowin4 (Primary Survey Model) :   3.2922  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4156
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4346
 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):  0.147 Pa (0.0011 mm Hg)
  Log Koa (Koawin est  ): 7.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  1.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000738 
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2447 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.475600 E-17 cm3/molecule-sec
      Half-Life =     0.209 Days (at 7E11 mol/cm3)
      Half-Life =      5.023 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  700.7
      Log Koc:  2.846 

 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 = 2.423 (BCF = 264.9)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      275.1  hours   (11.46 days)
    Half-Life from Model Lake :       3146  hours   (131.1 days)

 Removal In Wastewater Treatment:
    Total removal:              32.99  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.51  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0621          2.17         1000       
   Water     13.1            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  4.55            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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