ChemSpider 2D Image | 2-(2,2-Dichlorovinyl)furan | C6H4Cl2O

2-(2,2-Dichlorovinyl)furan

  • Molecular FormulaC6H4Cl2O
  • Average mass163.001 Da
  • Monoisotopic mass161.963913 Da
  • ChemSpider ID9323002

More details:






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

2-(2,2-Dichlorovinyl)furan [ACD/IUPAC Name]
2-(2,2-Dichlorovinyl)furane [French] [ACD/IUPAC Name]
2-(2,2-Dichlorvinyl)furan [German] [ACD/IUPAC Name]
Furan, 2-(2,2-dichloroethenyl)- [ACD/Index Name]
65085-98-5 [RN]
MFCD15144073

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

Density: 1.4±0.1 g/cm3
Boiling Point: 184.4±25.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.3±3.0 kJ/mol
Flash Point: 65.3±23.2 °C
Index of Refraction: 1.574
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.75
ACD/KOC (pH 5.5): 904.57
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.75
ACD/KOC (pH 7.4): 904.57
Polar Surface Area: 13 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 119.3±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  145.1
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  238.81 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 :   1.43E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.715E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -1.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4472
   Biowin2 (Non-Linear Model)     :   0.0469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4113  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  140 Pa (1.05 mm Hg)
  Log Koa (Koawin est  ): 4.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  5.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-007 
       Mackay model           :  1.71E-006 
       Octanol/air (Koa) model:  4.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.9086 E-12 cm3/molecule-sec
      Half-Life =     0.255 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.063 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.042943 E-17 cm3/molecule-sec
      Half-Life =    26.687 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  800.5
      Log Koc:  2.903 

 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 = 1.698 (BCF = 49.91)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.00143 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.826  hours
    Half-Life from Model Lake :        127  hours   (5.29 days)

 Removal In Wastewater Treatment:
    Total removal:              40.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     5.34  percent
    Total to Air:               34.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            6.07         1000       
   Water     18              900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.526           8.1e+003     0          
     Persistence Time: 485 hr




                    

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