ChemSpider 2D Image | 1-(3,5-Dichlorophenyl)ethanone | C8H6Cl2O

1-(3,5-Dichlorophenyl)ethanone

  • Molecular FormulaC8H6Cl2O
  • Average mass189.039 Da
  • Monoisotopic mass187.979568 Da
  • ChemSpider ID2038817

More details:

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

1-(3,5-Dichlorophenyl)ethanone [ACD/IUPAC Name]
1-(3,5-Dichlorophényl)éthanone [French] [ACD/IUPAC Name]
1-(3,5-Dichlorphenyl)ethanon [German] [ACD/IUPAC Name]
3,5-Dichlorophenyl methyl ketone
Ethanone, 1-(3,5-dichlorophenyl)- [ACD/Index Name]
GR CG EV1 [WLN]
(9Z)-9-[(4-aminophenyl)methylene]fluoren-2-amine
[14401-72-0] [RN]
1-(3,5-dichlorophenyl)ethan-1-one
1-(3,5-Dichlorophenyl)-ethanone
More...

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

CCRIS 4693 [DBID]
ZINC04254315 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 285.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 119.0±25.1 °C
Index of Refraction: 1.549
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.68
ACD/KOC (pH 5.5): 1182.02
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.68
ACD/KOC (pH 7.4): 1182.02
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 144.9±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.015  (Modified Grain method)
    Subcooled liquid VP: 0.0256 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):  146.6
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  399.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-006  atm-m3/mole
   Group Method:   7.92E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.545E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -3.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2995
   Biowin2 (Non-Linear Model)     :   0.0154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2221  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7262
 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):  3.41 Pa (0.0256 mm Hg)
  Log Koa (Koawin est  ): 6.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-007 
       Octanol/air (Koa) model:  1.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-005 
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  8.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5087 E-12 cm3/molecule-sec
      Half-Life =    21.026 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  121.2
      Log Koc:  2.083 

 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 = 0.741 (BCF = 5.511)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        103  hours   (4.293 days)
    Half-Life from Model Lake :       1239  hours   (51.64 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.23  percent
    Total to Air:                0.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.78            505          1000       
   Water     19.1            900          1000       
   Soil      77.7            1.8e+003     1000       
   Sediment  0.398           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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