ChemSpider 2D Image | 1-(4-Chloro-2,5-difluorophenyl)ethanone | C8H5ClF2O

1-(4-Chloro-2,5-difluorophenyl)ethanone

  • Molecular FormulaC8H5ClF2O
  • Average mass190.574 Da
  • Monoisotopic mass189.999695 Da
  • ChemSpider ID521763

More details:

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

1-(4-Chlor-2,5-difluorphenyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Chloro-2,5-difluorophenyl)ethanone [ACD/IUPAC Name]
1-(4-Chloro-2,5-difluoro-phenyl)-ethanone
1-(4-Chloro-2,5-difluorophényl)éthanone [French] [ACD/IUPAC Name]
655-12-9 [RN]
Ethanone, 1-(4-chloro-2,5-difluorophenyl)- [ACD/Index Name]
[655-12-9] [RN]
1-(4-Chloro-2,5-difluorophenyl)ethan-1-one
1-(4-Chloro-2,5-difluoro-phenyl)ethanone
12/9/655
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00068247 [DBID]
ZINC02539771 [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: 241.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.0±25.9 °C
Index of Refraction: 1.494
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.81
ACD/KOC (pH 5.5): 450.80
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.81
ACD/KOC (pH 7.4): 450.80
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 141.3±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.191  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  232.7
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1495.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-006  atm-m3/mole
   Group Method:   7.39E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.058E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -3.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.113
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1388
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7351  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3207
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2285
 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):  23.5 Pa (0.176 mm Hg)
  Log Koa (Koawin est  ): 6.113
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  3.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  2.55E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6307 E-12 cm3/molecule-sec
      Half-Life =    16.960 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  204.5
      Log Koc:  2.311 

 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 = 0.554 (BCF = 3.577)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.35  hours
    Half-Life from Model Lake :      250.4  hours   (10.43 days)

 Removal In Wastewater Treatment:
    Total removal:               7.46  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                3.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.36            407          1000       
   Water     12              4.32e+003    1000       
   Soil      85.4            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 2.07e+003 hr

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