Found 13 results

Search term: MF = 'C_{8}H_{3}Cl_{5}O'
ChemSpider 2D Image | 2,2,2-Trichloro-1-(2,3-dichlorophenyl)ethanone | C8H3Cl5O

2,2,2-Trichloro-1-(2,3-dichlorophenyl)ethanone

  • Molecular FormulaC8H3Cl5O
  • Average mass292.374 Da
  • Monoisotopic mass289.862640 Da
  • ChemSpider ID15358543

More details:

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

2,2,2-Trichlor-1-(2,3-dichlorphenyl)ethanon [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-(2,3-dichlorophenyl)ethanone [ACD/IUPAC Name]
2,2,2-Trichloro-1-(2,3-dichlorophényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trichloro-1-(2,3-dichlorophenyl)- [ACD/Index Name]
25201-35-8 [RN]
27704-38-7 [RN]
MFCD28104887
pentachloroacetophenone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 311.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 130.8±28.5 °C
Index of Refraction: 1.592
Molar Refractivity: 60.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1534.21
ACD/KOC (pH 5.5): 6638.28
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1534.21
ACD/KOC (pH 7.4): 6638.28
Polar Surface Area: 17 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 179.1±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000266  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  2.791
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.667E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -5.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2678
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3857  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6177  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0679
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0248
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 9.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  0.000533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  0.0409 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3651 E-12 cm3/molecule-sec
      Half-Life =    29.298 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  556.4
      Log Koc:  2.745 

 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 = 1.785 (BCF = 60.96)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4262  hours   (177.6 days)
    Half-Life from Model Lake : 4.664E+004  hours   (1943 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.226           703          1000       
   Water     4.64            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  4.54            3.89e+004    0          
     Persistence Time: 6.53e+003 hr

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