ChemSpider 2D Image | (1E,3E,5S,6R)-1,5,6-Trichloro-2-(dichloromethyl)-6-methyl-1,3,7-octatriene | C10H11Cl5

(1E,3E,5S,6R)-1,5,6-Trichloro-2-(dichloromethyl)-6-methyl-1,3,7-octatriene

  • Molecular FormulaC10H11Cl5
  • Average mass308.459 Da
  • Monoisotopic mass305.930328 Da
  • ChemSpider ID10355746

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1E,3E,5S,6R)-1,5,6-Trichlor-2-(dichlormethyl)-6-methyl-1,3,7-octatrien [German] [ACD/IUPAC Name]
(1E,3E,5S,6R)-1,5,6-Trichloro-2-(dichloromethyl)-6-methyl-1,3,7-octatriene [ACD/IUPAC Name]
(1E,3E,5S,6R)-1,5,6-Trichloro-2-(dichlorométhyl)-6-méthyl-1,3,7-octatriène [French] [ACD/IUPAC Name]
1,3,7-Octatriene, 1,5,6-trichloro-2-(dichloromethyl)-6-methyl-, (1E,3E,5S,6R)- [ACD/Index Name]
debromo-dedihydro-violacene-2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.6±3.0 kJ/mol
Flash Point: 204.5±26.1 °C
Index of Refraction: 1.531
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2369.17
ACD/KOC (pH 5.5): 9060.08
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2369.17
ACD/KOC (pH 7.4): 9060.08
Polar Surface Area: 0 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 233.5±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00153  (Modified Grain method)
    Subcooled liquid VP: 0.00187 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):  0.09334
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55638 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 :   4.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.653E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -0.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.637
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1402
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4395  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7462  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1963
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4239
 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):  0.249 Pa (0.00187 mm Hg)
  Log Koa (Koawin est  ): 6.637
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.2E-005 
       Octanol/air (Koa) model:  1.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000434 
       Mackay model           :  0.000962 
       Octanol/air (Koa) model:  8.51E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1876 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.905 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.068818 E-17 cm3/molecule-sec
      Half-Life =     0.226 Days (at 7E11 mol/cm3)
      Half-Life =      5.426 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.836E+004
      Log Koc:  4.264 

 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 = 3.871 (BCF = 7428)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00491 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.002  hours
    Half-Life from Model Lake :      169.1  hours   (7.046 days)

 Removal In Wastewater Treatment:
    Total removal:              92.63  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    88.07  percent
    Total to Air:                3.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0276          2.81         1000       
   Water     1.32            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.6            3.89e+004    0          
     Persistence Time: 6.71e+003 hr

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