ChemSpider 2D Image | Benzophenone, 3,3'-dichloro- | C13H8Cl2O

Benzophenone, 3,3'-dichloro-

  • Molecular FormulaC13H8Cl2O
  • Average mass251.108 Da
  • Monoisotopic mass249.995224 Da
  • ChemSpider ID309123

More details:

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

7094-34-0 [RN]
Benzophenone, 3,3'-dichloro-
Bis(3-chlorophenyl)methanone [ACD/IUPAC Name]
Bis(3-chlorophényl)méthanone [French] [ACD/IUPAC Name]
Bis(3-chlorphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, bis(3-chlorophenyl)- [ACD/Index Name]
[7094-34-0] [RN]
3,3 -Dichlorobenzophenone
3,3//'-Dichlorobenzophenone
3,3-dichlorobenzophenone
More...

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

NSC407566 [DBID]
ZINC01599892 [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: 381.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 161.4±24.3 °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: 4.77
ACD/LogD (pH 5.5): 4.73
ACD/BCF (pH 5.5): 2325.05
ACD/KOC (pH 5.5): 8938.98
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 2325.05
ACD/KOC (pH 7.4): 8938.98
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):  3.12E-005  (Modified Grain method)
    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]:  2.716E-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 =   1.1563 E-12 cm3/molecule-sec
      Half-Life =     9.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   111.002 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    :  2826
      Log Koc:  3.451 

 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       1.02            222          1000       
   Water     11.1            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  9.57            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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