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

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

  • Molecular FormulaC10H13Br2Cl3
  • Average mass399.377 Da
  • Monoisotopic mass395.844940 Da
  • ChemSpider ID10469571

  • 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)-1,8-Dibrom-3,4,7-trichlor-3,7-dimethyl-1,5-octadien [German] [ACD/IUPAC Name]
(1E,3R,4S,5E)-1,8-Dibromo-3,4,7-trichloro-3,7-dimethyl-1,5-octadiene [ACD/IUPAC Name]
(1E,3R,4S,5E)-1,8-Dibromo-3,4,7-trichloro-3,7-diméthyl-1,5-octadiène [French] [ACD/IUPAC Name]
1,5-Octadiene, 1,8-dibromo-3,4,7-trichloro-3,7-dimethyl-, (1E,3R,4S,5E)- [ACD/Index Name]
costatolide

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

Density: 1.7±0.1 g/cm3
Boiling Point: 393.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 227.6±18.0 °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: 4.68
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3435.92
ACD/KOC (pH 5.5): 11822.07
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3435.92
ACD/KOC (pH 7.4): 11822.07
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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000359 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):  0.02467
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47788 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 :   6.21E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -1.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.565
      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):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Koawin est  ): 7.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  9.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.000721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9920 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  50.8835 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.853 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.522 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): 0.00362 (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 = 3.896 (BCF = 7877)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000621 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.923  hours
    Half-Life from Model Lake :      210.4  hours   (8.765 days)

 Removal In Wastewater Treatment:
    Total removal:              92.13  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.81  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0419          5.09         1000       
   Water     1.35            4.32e+003    1000       
   Soil      57.3            8.64e+003    1000       
   Sediment  41.3            3.89e+004    0          
     Persistence Time: 7.22e+003 hr

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