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Search term: MF = 'C_{14}H_{10}Cl_{2}O_{2}'
ChemSpider 2D Image | 1,2-Bis(4-chlorophenyl)-2-hydroxyethanone | C14H10Cl2O2

1,2-Bis(4-chlorophenyl)-2-hydroxyethanone

  • Molecular FormulaC14H10Cl2O2
  • Average mass281.134 Da
  • Monoisotopic mass280.005798 Da
  • ChemSpider ID190090

More details:

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

1,2-bis(4-chlorophenyl)-2-hydroxyethan-1-one
1,2-Bis(4-chlorophenyl)-2-hydroxyethanone [ACD/IUPAC Name]
1,2-Bis(4-chlorophényl)-2-hydroxyéthanone [French] [ACD/IUPAC Name]
1,2-Bis(4-chlorphenyl)-2-hydroxyethanon [German] [ACD/IUPAC Name]
4254-20-0 [RN]
Ethanone, 1,2-bis(4-chlorophenyl)-2-hydroxy- [ACD/Index Name]
MFCD00053219 [MDL number]
[4254-20-0] [RN]
1,2-BIS(4-CHLOROPHENYL)-2-HYDROXY ETHANONE
1,2-Bis-(4-chloro-phenyl)-2-hydroxy-ethanone
More...

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

CCRIS 4693 [DBID]
NSC364 [DBID]
NSC58308 [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: 439.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 219.4±25.9 °C
Index of Refraction: 1.625
Molar Refractivity: 72.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.90
ACD/KOC (pH 5.5): 2485.47
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 388.87
ACD/KOC (pH 7.4): 2485.32
Polar Surface Area: 37 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 203.8±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 4.56E-007 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):  108
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  213.92 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -5.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4144
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2187  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2230
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9579
 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):  6.08E-005 Pa (4.56E-007 mm Hg)
  Log Koa (Koawin est  ): 8.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.000119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.641 
       Mackay model           :  0.798 
       Octanol/air (Koa) model:  0.00946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1335 E-12 cm3/molecule-sec
      Half-Life =     1.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.781 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.7
      Log Koc:  2.416 

 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 = 0.222 (BCF = 1.666)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+004  hours   (603.4 days)
    Half-Life from Model Lake : 1.581E+005  hours   (6588 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.366           31.6         1000       
   Water     14.8            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  0.452           8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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