ChemSpider 2D Image | 1-[5-(2,4,6-Trichlorophenyl)-2-furyl]ethanone | C12H7Cl3O2

1-[5-(2,4,6-Trichlorophenyl)-2-furyl]ethanone

  • Molecular FormulaC12H7Cl3O2
  • Average mass289.542 Da
  • Monoisotopic mass287.951172 Da
  • ChemSpider ID2084680

More details:

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

1-[5-(2,4,6-trichlorophenyl)-2-furyl]ethan-1-one
1-[5-(2,4,6-Trichlorophenyl)-2-furyl]ethanone [ACD/IUPAC Name]
1-[5-(2,4,6-Trichlorophényl)-2-furyl]éthanone [French] [ACD/IUPAC Name]
1-[5-(2,4,6-Trichlorphenyl)-2-furyl]ethanon [German] [ACD/IUPAC Name]
671192-08-8 [RN]
Ethanone, 1-[5-(2,4,6-trichlorophenyl)-2-furanyl]- [ACD/Index Name]
1-(5-(2,4,6-Trichlorophenyl)furan-2-yl)ethanone
MFCD00099650

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

Maybridge1_003243 [DBID]
ZINC00142951 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 379.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.7±3.0 kJ/mol
Flash Point: 183.2±27.9 °C
Index of Refraction: 1.577
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1862.03
ACD/KOC (pH 5.5): 7625.25
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1862.03
ACD/KOC (pH 7.4): 7625.25
Polar Surface Area: 30 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 204.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-006  (Modified Grain method)
    Subcooled liquid VP: 5.33E-005 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):  2.055
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1312 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.528E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -4.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0693
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9170  (months      )
   Biowin4 (Primary Survey Model) :   2.9118  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0203
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2239
 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):  0.00711 Pa (5.33E-005 mm Hg)
  Log Koa (Koawin est  ): 9.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000422 
       Octanol/air (Koa) model:  0.000607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.015 
       Mackay model           :  0.0327 
       Octanol/air (Koa) model:  0.0463 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5053 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4189
      Log Koc:  3.622 

 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 = 1.920 (BCF = 83.12)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3258  hours   (135.7 days)
    Half-Life from Model Lake : 3.568E+004  hours   (1487 days)

 Removal In Wastewater Treatment:
    Total removal:              55.51  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           12.5         1000       
   Water     11.2            1.44e+003    1000       
   Soil      77.9            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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