ChemSpider 2D Image | 2,6-DICHLOROSTYRENE | C8H6Cl2

2,6-DICHLOROSTYRENE

  • Molecular FormulaC8H6Cl2
  • Average mass173.039 Da
  • Monoisotopic mass171.984650 Da
  • ChemSpider ID31561

More details:

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

1,3-Dichlor-2-vinylbenzol [German] [ACD/IUPAC Name]
1,3-Dichloro-2-ethenylbenzene
1,3-Dichloro-2-vinylbenzene [ACD/IUPAC Name]
1,3-Dichloro-2-vinylbenzène [French] [ACD/IUPAC Name]
2,6-DICHLOROSTYRENE
2,6-Dichlorovinylbenzene
249-039-7 [EINECS]
28469-92-3 [RN]
Benzene, 1,3-dichloro-2-ethenyl- [ACD/Index Name]
"2,6-DICHLOROSTYRENE"
More...

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

MFCD00000579 [DBID]
D74509_ALDRICH [DBID]
NSC89716 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 222.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 71.1±0.0 °C
Index of Refraction: 1.589
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 570.04
ACD/KOC (pH 5.5): 3267.97
ACD/LogD (pH 7.4): 3.93
ACD/BCF (pH 7.4): 570.04
ACD/KOC (pH 7.4): 3267.97
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 139.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0409  (Modified Grain method)
    MP  (exp database):  89 deg C
    Subcooled liquid VP: 0.169 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):  15.9
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.986 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-003  atm-m3/mole
   Group Method:   2.03E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.857E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -1.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3003
   Biowin2 (Non-Linear Model)     :   0.0299
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2529
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4753
 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):  22.5 Pa (0.169 mm Hg)
  Log Koa (Koawin est  ): 5.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E-007 
       Octanol/air (Koa) model:  5.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.81E-006 
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  4.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.2072 E-12 cm3/molecule-sec
      Half-Life =     0.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 7.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1415
      Log Koc:  3.151 

 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 = 2.522 (BCF = 332.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.00203 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.722  hours
    Half-Life from Model Lake :      129.1  hours   (5.378 days)

 Removal In Wastewater Treatment:
    Total removal:              62.08  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    32.36  percent
    Total to Air:               29.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.471           5.48         1000       
   Water     9.57            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  3.44            8.1e+003     0          
     Persistence Time: 871 hr

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