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Search term: MF = 'C_{10}H_{14}Br_{2}Cl_{2}'
ChemSpider 2D Image | (1E,3Z)-1,6-Dibromo-2,7-dichloro-3,7-dimethyl-1,3-octadiene | C10H14Br2Cl2

(1E,3Z)-1,6-Dibromo-2,7-dichloro-3,7-dimethyl-1,3-octadiene

  • Molecular FormulaC10H14Br2Cl2
  • Average mass364.932 Da
  • Monoisotopic mass361.883911 Da
  • ChemSpider ID10473102

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,3Z)-1,6-Dibrom-2,7-dichlor-3,7-dimethyl-1,3-octadien [German] [ACD/IUPAC Name]
(1E,3Z)-1,6-Dibromo-2,7-dichloro-3,7-dimethyl-1,3-octadiene [ACD/IUPAC Name]
(1E,3Z)-1,6-Dibromo-2,7-dichloro-3,7-diméthyl-1,3-octadiène [French] [ACD/IUPAC Name]
1,3-Octadiene, 1,6-dibromo-2,7-dichloro-3,7-dimethyl-, (1E,3Z)- [ACD/Index Name]
dibromo-trichloro-dimethyloct-1,3-diene

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

Density: 1.6±0.1 g/cm3
Boiling Point: 338.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.9±3.0 kJ/mol
Flash Point: 200.1±18.0 °C
Index of Refraction: 1.550
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8575.99
ACD/KOC (pH 5.5): 22752.82
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8575.99
ACD/KOC (pH 7.4): 22752.82
Polar Surface Area: 0 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 230.0±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000577  (Modified Grain method)
    Subcooled liquid VP: 0.00128 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):  0.0298
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76549 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 :   3.46E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.298E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -0.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0748
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8921  (months      )
   Biowin4 (Primary Survey Model) :   3.0373  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0979
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6651
 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):  0.171 Pa (0.00128 mm Hg)
  Log Koa (Koawin est  ): 6.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  2.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000635 
       Mackay model           :  0.0014 
       Octanol/air (Koa) model:  0.000183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7018 E-12 cm3/molecule-sec
      Half-Life =     0.681 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.174 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.685135 E-17 cm3/molecule-sec
      Half-Life =     1.673 Days (at 7E11 mol/cm3)
      Half-Life =     40.144 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9243
      Log Koc:  3.966 

 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 = 4.013 (BCF = 1.031e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.00346 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.273  hours
    Half-Life from Model Lake :        185  hours   (7.707 days)

 Removal In Wastewater Treatment:
    Total removal:              92.94  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.29  percent
    Total to Air:                1.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.192           11.6         1000       
   Water     2.36            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  54.4            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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