ChemSpider 2D Image | 4,7-Dichloro-1-benzofuran-2-carbaldehyde | C9H4Cl2O2

4,7-Dichloro-1-benzofuran-2-carbaldehyde

  • Molecular FormulaC9H4Cl2O2
  • Average mass215.033 Da
  • Monoisotopic mass213.958832 Da
  • ChemSpider ID8784063

More details:

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

2-Benzofurancarboxaldehyde, 4,7-dichloro- [ACD/Index Name]
4,7-Dichlor-1-benzofuran-2-carbaldehyd [German] [ACD/IUPAC Name]
4,7-Dichloro-1-benzofuran-2-carbaldehyde [ACD/IUPAC Name]
4,7-Dichloro-1-benzofurane-2-carbaldéhyde [French] [ACD/IUPAC Name]
145672-66-8 [RN]
4,7-Dichloro-2-benzofurancarboxaldehyde
4,7-dichlorobenzofuran-2-carbaldehyde
MFCD13192463

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 321.6±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 148.3±26.5 °C
    Index of Refraction: 1.669
    Molar Refractivity: 52.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 172.11
    ACD/KOC (pH 5.5): 1386.77
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 172.11
    ACD/KOC (pH 7.4): 1386.77
    Polar Surface Area: 30 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 141.9±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00021  (Modified Grain method)
    Subcooled liquid VP: 0.000991 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):  55.88
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -4.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5650
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3331  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5208
   Biowin6 (MITI Non-Linear Model):   0.2657
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1322
 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):  0.132 Pa (0.000991 mm Hg)
  Log Koa (Koawin est  ): 7.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  1.67E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.00133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0090 E-12 cm3/molecule-sec
      Half-Life =     0.535 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  537.7
      Log Koc:  2.731 

 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 = 1.839 (BCF = 69)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1197  hours   (49.89 days)
    Half-Life from Model Lake : 1.318E+004  hours   (549.3 days)

 Removal In Wastewater Treatment:
    Total removal:               9.26  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.455           12.8         1000       
   Water     18              900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.816           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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