ChemSpider 2D Image | 3-(Dichloromethylene)-2-benzofuran-1(3H)-one | C9H4Cl2O2

3-(Dichloromethylene)-2-benzofuran-1(3H)-one

  • Molecular FormulaC9H4Cl2O2
  • Average mass215.033 Da
  • Monoisotopic mass213.958832 Da
  • ChemSpider ID232048

More details:

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

1(3H)-Isobenzofuranone, 3-(dichloromethylene)- [ACD/Index Name]
3-(Dichlormethylen)-2-benzofuran-1(3H)-on [German] [ACD/IUPAC Name]
3-(Dichloromethylene)-2-benzofuran-1(3H)-one [ACD/IUPAC Name]
3-(Dichlorométhylène)-2-benzofuran-1(3H)-one [French] [ACD/IUPAC Name]
1(3H)-ISOBENZOFURANONE,3-(DICHLOROMETHYLENE)-
28795-86-0 [RN]
2901-24-8 [RN]
3-(dichloromethylidene)-2-benzofuran-1(3h)-one
3-(dichloromethylidene)-2-benzofuran-1-one

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

NSC99014 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 278.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 121.4±26.3 °C
Index of Refraction: 1.638
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.27
ACD/KOC (pH 5.5): 1335.38
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.27
ACD/KOC (pH 7.4): 1335.38
Polar Surface Area: 26 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 137.7±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000128  (Modified Grain method)
    Subcooled liquid VP: 0.000441 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):  752.3
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.438 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.814E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5966
   Biowin2 (Non-Linear Model)     :   0.5815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4512
   Biowin6 (MITI Non-Linear Model):   0.1157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5969
 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):  0.0588 Pa (0.000441 mm Hg)
  Log Koa (Koawin est  ): 4.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E-005 
       Octanol/air (Koa) model:  2.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  1.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5221 E-12 cm3/molecule-sec
      Half-Life =     1.640 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.680 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.042943 E-17 cm3/molecule-sec
      Half-Life =    26.687 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.7
      Log Koc:  2.610 

 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 = 0.821 (BCF = 6.618)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      36.83  hours   (1.535 days)
    Half-Life from Model Lake :      524.7  hours   (21.86 days)

 Removal In Wastewater Treatment:
    Total removal:               3.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.10  percent
    Total to Air:                1.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.13            37.1         1000       
   Water     31              900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 706 hr

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