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Search term: MF = 'C_{10}H_{13}Br_{3}Cl_{2}'

ChemSpider 2D Image | (1E,3R,4S,5E)-1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1,5-octadiene | C10H13Br3Cl2

(1E,3R,4S,5E)-1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1,5-octadiene

  • Molecular FormulaC10H13Br3Cl2
  • Average mass443.828 Da
  • Monoisotopic mass439.794434 Da
  • ChemSpider ID10260593
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:






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

(1E,3R,4S,5E)-1,4,8-Tribrom-3,7-dichlor-3,7-dimethyl-1,5-octadien [German] [ACD/IUPAC Name]
(1E,3R,4S,5E)-1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1,5-octadiene [ACD/IUPAC Name]
(1E,3R,4S,5E)-1,4,8-Tribromo-3,7-dichloro-3,7-diméthyl-1,5-octadiène [French] [ACD/IUPAC Name]
1,5-Octadiene, 1,4,8-tribromo-3,7-dichloro-3,7-dimethyl-, (1E,3R,4S,5E)- [ACD/Index Name]
1,4,8-Tribromo-3,7-dichloro-3,7-dimethyl-1E,5E-octadiene
935694-36-3 [RN]
hypoestestatin 2

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

Density: 1.8±0.1 g/cm3
Boiling Point: 418.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 239.9±18.8 °C
Index of Refraction: 1.582
Molar Refractivity: 81.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5021.62
ACD/KOC (pH 5.5): 15511.60
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5021.62
ACD/KOC (pH 7.4): 15511.60
Polar Surface Area: 0 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 243.6±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000173 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):  0.01091
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27767 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 :   2.03E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -2.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1929
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5346  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8054  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1563
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6225
 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):  0.0231 Pa (0.000173 mm Hg)
  Log Koa (Koawin est  ): 8.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00468 
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.00271 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.0854 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  62.3631 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.330 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.058 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.581000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.162000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.972 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    23.670 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.63E+004
      Log Koc:  4.212 

 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 = 3.965 (BCF = 9232)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.226  hours
    Half-Life from Model Lake :      266.4  hours   (11.1 days)

 Removal In Wastewater Treatment:
    Total removal:              92.42  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.49  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0291          4.24         1000       
   Water     1.35            4.32e+003    1000       
   Soil      52              8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 7.98e+003 hr




                    

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