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Search term: MF = 'C_{6}H_{9}Cl_{3}'
ChemSpider 2D Image | (2E)-1,5,5-Trichloro-2-hexene | C6H9Cl3

(2E)-1,5,5-Trichloro-2-hexene

  • Molecular FormulaC6H9Cl3
  • Average mass187.495 Da
  • Monoisotopic mass185.976990 Da
  • ChemSpider ID557407

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,5,5-Trichlor-2-hexen [German] [ACD/IUPAC Name]
(2E)-1,5,5-Trichloro-2-hexene [ACD/IUPAC Name]
(2E)-1,5,5-Trichloro-2-hexène [French] [ACD/IUPAC Name]
(2E)-1,5,5-Trichlorohex-2-ene
2-Hexene, 1,5,5-trichloro-, (2E)- [ACD/Index Name]
1,5,5-Trichloro-2-hexene [ACD/IUPAC Name]
2-HEXENE, 1,5,5-TRICHLORO- [ACD/Index Name]
5-trichloro-2-hexene
60870-83-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 248.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 157.8±21.5 °C
Index of Refraction: 1.483
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 337.70
ACD/KOC (pH 5.5): 2246.58
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 337.70
ACD/KOC (pH 7.4): 2246.58
Polar Surface Area: 0 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 155.4±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.623  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.356
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.511 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 :   1.17E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -0.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1402
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0532  (months      )
   Biowin4 (Primary Survey Model) :   3.1220  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3368
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2832
 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):  75.6 Pa (0.567 mm Hg)
  Log Koa (Koawin est  ): 4.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97E-008 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.17E-006 
       Octanol/air (Koa) model:  1.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4864 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  49.2624 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.605 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.511875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.3E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  606.3
      Log Koc:  2.783 

 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 = 2.710 (BCF = 512.9)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.466  hours
    Half-Life from Model Lake :      130.8  hours   (5.45 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    36.35  percent
    Total to Air:               51.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.509           5.32         1000       
   Water     8.9             1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  7.46            1.3e+004     0          
     Persistence Time: 951 hr

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