ChemSpider 2D Image | 4-Chloro-2,3-dihydrobenzofuran | C8H7ClO


  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID9587390

More details:

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

4-Chlor-2,3-dihydro-1-benzofuran [German] [ACD/IUPAC Name]
4-Chloro-2,3-dihydro-1-benzofuran [ACD/IUPAC Name]
4-Chloro-2,3-dihydro-1-benzofurane [French] [ACD/IUPAC Name]
Benzofuran, 4-chloro-2,3-dihydro- [ACD/Index Name]
289058-20-4 [RN]
MFCD08703213 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 232.7±29.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 99.4±18.3 °C
Index of Refraction: 1.578
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.37
ACD/KOC (pH 5.5): 929.16
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.37
ACD/KOC (pH 7.4): 929.16
Polar Surface Area: 9 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 121.5±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.358  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  637.8
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1892.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.142E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -1.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2152
   Biowin2 (Non-Linear Model)     :   0.0113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3128
   Biowin6 (MITI Non-Linear Model):   0.1067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1036
 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):  44.1 Pa (0.331 mm Hg)
  Log Koa (Koawin est  ): 3.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E-008 
       Octanol/air (Koa) model:  6.79E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.46E-006 
       Mackay model           :  5.44E-006 
       Octanol/air (Koa) model:  5.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5403 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.240 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.939475 E-17 cm3/molecule-sec
      Half-Life =     0.291 Days (at 7E11 mol/cm3)
      Half-Life =      6.982 Hrs
   Fraction sorbed to airborne particulates (phi): 3.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.37
      Log Koc:  1.735 

 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 = 1.153 (BCF = 14.22)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.00227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.589  hours
    Half-Life from Model Lake :      121.6  hours   (5.067 days)

 Removal In Wastewater Treatment:
    Total removal:              48.81  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:               46.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            1.83         1000       
   Water     48              900          1000       
   Soil      50.5            1.8e+003     1000       
   Sediment  0.335           8.1e+003     0          
     Persistence Time: 177 hr


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