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ChemSpider 2D Image | (1E,3R,4S,5E)-4,8-Dibromo-1,3,7-trichloro-3,7-dimethyl-1,5-octadiene | C10H13Br2Cl3

(1E,3R,4S,5E)-4,8-Dibromo-1,3,7-trichloro-3,7-dimethyl-1,5-octadiene

  • Molecular FormulaC10H13Br2Cl3
  • Average mass399.377 Da
  • Monoisotopic mass395.844940 Da
  • ChemSpider ID9764150
  • 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)-4,8-Dibrom-1,3,7-trichlor-3,7-dimethyl-1,5-octadien [German] [ACD/IUPAC Name]
(1E,3R,4S,5E)-4,8-Dibromo-1,3,7-trichloro-3,7-dimethyl-1,5-octadiene [ACD/IUPAC Name]
(1E,3R,4S,5E)-4,8-Dibromo-1,3,7-trichloro-3,7-diméthyl-1,5-octadiène [French] [ACD/IUPAC Name]
1,5-Octadiene, 4,8-dibromo-1,3,7-trichloro-3,7-dimethyl-, (1E,3R,4S,5E)- [ACD/Index Name]
1,5-Octadiene, 4,8-dibromo-1,3,7-trichloro-3,7-dimethyl-, (1E,3R,4S,5E)-rel-
861403-71-6 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 414.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 235.8±18.8 °C
Index of Refraction: 1.562
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4327.15
ACD/KOC (pH 5.5): 13943.96
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4327.15
ACD/KOC (pH 7.4): 13943.96
Polar Surface Area: 0 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 241.8±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000133  (Modified Grain method)
    Subcooled liquid VP: 0.000557 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):  0.01703
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17008 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 :   7.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.104E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -1.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.683
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2370
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4307  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7336  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1197
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2487
 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):  0.0743 Pa (0.000557 mm Hg)
  Log Koa (Koawin est  ): 7.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.000946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9422 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.9311 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.424 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.142 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.581262 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.162525 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.972 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    23.659 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00234 (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 = 4.042 (BCF = 1.1e+004)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.000733 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.636  hours
    Half-Life from Model Lake :      207.2  hours   (8.635 days)

 Removal In Wastewater Treatment:
    Total removal:              92.80  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.61  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.032           4.4          1000       
   Water     1.18            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.2            3.89e+004    0          
     Persistence Time: 7.87e+003 hr




                    

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