ChemSpider 2D Image | 2-Chloro-1-(3-furyl)ethanone | C6H5ClO2

2-Chloro-1-(3-furyl)ethanone

  • Molecular FormulaC6H5ClO2
  • Average mass144.556 Da
  • Monoisotopic mass143.997803 Da
  • ChemSpider ID14135381

More details:






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

2-Chlor-1-(3-furyl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(3-furyl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(3-furyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-chloro-1-(3-furanyl)- [ACD/Index Name]
2-CHLORO-1-(3-FURANYL)-ETHANONE
2-chloro-1-(furan-3-yl)ethan-1-one
2-chloro-1-(furan-3-yl)ethanone
57241-17-5 [RN]
Ethanone, 2-chloro-1-(3-furanyl)- (9CI)
ETHANONE,2-CHLORO-1-(3-FURANYL)-
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 203.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 77.1±20.4 °C
Index of Refraction: 1.492
Molar Refractivity: 33.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.61
ACD/KOC (pH 5.5): 103.95
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.61
ACD/KOC (pH 7.4): 103.95
Polar Surface Area: 30 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 115.1±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.234  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6248
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -3.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5742
   Biowin2 (Non-Linear Model)     :   0.2059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5163  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4750
   Biowin6 (MITI Non-Linear Model):   0.3400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1692
 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):  28.8 Pa (0.216 mm Hg)
  Log Koa (Koawin est  ): 5.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-007 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.76E-006 
       Mackay model           :  8.33E-006 
       Octanol/air (Koa) model:  2.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1856 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.4
      Log Koc:  1.685 

 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 = -0.541 (BCF = 0.2877)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      205.3  hours   (8.553 days)
    Half-Life from Model Lake :       2340  hours   (97.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.563           6.9          1000       
   Water     45.4            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 613 hr




                    

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