Found 1 result

Search term: 1806-23-1 (Found by approved synonym)
ChemSpider 2D Image | 2-Chloro-4'-fluorobenzophenone | C13H8ClFO

2-Chloro-4'-fluorobenzophenone

  • Molecular FormulaC13H8ClFO
  • Average mass234.653 Da
  • Monoisotopic mass234.024765 Da
  • ChemSpider ID67127

More details:

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

(2-Chlorophenyl)(4-fluorophenyl)methanone [ACD/IUPAC Name]
(2-Chlorophényl)(4-fluorophényl)méthanone [French] [ACD/IUPAC Name]
(2-Chlorphenyl)(4-fluorphenyl)methanon [German] [ACD/IUPAC Name]
1806-23-1 [RN]
217-300-4 [EINECS]
2-Chloro-4'-fluorobenzophenone
2-CHLORO-4'-FLUORO-BENZOPHENONE
Methanone, (2-chlorophenyl)(4-fluorophenyl)- [ACD/Index Name]
MFCD00000559 [MDL number]
(2-chlorophenyl)-(4-fluorophenyl)methanone
More...

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

NSC 141026 [DBID]
NSC141026 [DBID]
ZINC00394857 [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: 337.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 157.8±22.3 °C
Index of Refraction: 1.578
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 506.62
ACD/KOC (pH 5.5): 3003.42
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 506.62
ACD/KOC (pH 7.4): 3003.42
Polar Surface Area: 17 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 183.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000172  (Modified Grain method)
    Subcooled liquid VP: 0.000709 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):  11.19
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.746E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3497
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0446  (months      )
   Biowin4 (Primary Survey Model) :   3.3351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2211
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7215
 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):  0.0945 Pa (0.000709 mm Hg)
  Log Koa (Koawin est  ): 8.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17E-005 
       Octanol/air (Koa) model:  3.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00114 
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.00279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4769 E-12 cm3/molecule-sec
      Half-Life =     3.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00184 (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 = 1.534 (BCF = 34.19)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      535.4  hours   (22.31 days)
    Half-Life from Model Lake :       5969  hours   (248.7 days)

 Removal In Wastewater Treatment:
    Total removal:              29.66  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.28  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.886           73.8         1000       
   Water     12.9            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  3.77            1.3e+004     0          
     Persistence Time: 1.77e+003 hr

Click to predict properties on the Chemicalize site


Advertisement