ChemSpider 2D Image | 2,4'-Dichlorobenzophenone | C13H8Cl2O

2,4'-Dichlorobenzophenone

  • Molecular FormulaC13H8Cl2O
  • Average mass251.108 Da
  • Monoisotopic mass249.995224 Da
  • ChemSpider ID59928

More details:

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

(2-Chlorophenyl)(4-chlorophenyl)methanone [ACD/IUPAC Name]
(2-Chlorophényl)(4-chlorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Chlorphenyl)(4-chlorphenyl)methanon [German] [ACD/IUPAC Name]
2,4'-Dichlorobenzophenone
201-596-7 [EINECS]
85-29-0 [RN]
Methanone, (2-chlorophenyl)(4-chlorophenyl)- [ACD/Index Name]
MFCD00038744 [MDL number]
(2,3-dichlorophenyl)-phenylmethanone
(2-chlorophenyl)-(4-chlorophenyl)methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H3N0V78I65 [DBID]
2,4 [DBID]
AI3-15228 [DBID]
AIDS017950 [DBID]
AIDS-017950 [DBID]
NSC 3221 [DBID]
NSC3221 [DBID]
UNII:H3N0V78I65 [DBID]
ZINC00156625 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      1962 (estimated with error: 89) NIST Spectra mainlib_232079, replib_90889, replib_289814

    • Retention Index (Normal Alkane):

      1890.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 85290; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 367.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 155.2±22.9 °C
Index of Refraction: 1.604
Molar Refractivity: 65.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.55
ACD/BCF (pH 5.5): 1680.35
ACD/KOC (pH 5.5): 7084.99
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1680.35
ACD/KOC (pH 7.4): 7084.99
Polar Surface Area: 17 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 191.4±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.14E-005  (Modified Grain method)
    MP  (exp database):  67 deg C
    Subcooled liquid VP: 0.000202 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):  3.796
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.085E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2700
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2086  (months      )
   Biowin4 (Primary Survey Model) :   3.1325  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1238
 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):  0.0269 Pa (0.000202 mm Hg)
  Log Koa (Koawin est  ): 8.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00401 
       Mackay model           :  0.00883 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5007 E-12 cm3/molecule-sec
      Half-Life =     4.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.325 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00642 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2885
      Log Koc:  3.460 

 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 = 1.876 (BCF = 75.13)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      868.7  hours   (36.2 days)
    Half-Life from Model Lake :       9610  hours   (400.4 days)

 Removal In Wastewater Treatment:
    Total removal:              52.85  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.33  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.861           103          1000       
   Water     11.3            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  9.72            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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