ChemSpider 2D Image | 1-Chloro-3-fluorobenzene | C6H4ClF

1-Chloro-3-fluorobenzene

  • Molecular FormulaC6H4ClF
  • Average mass130.547 Da
  • Monoisotopic mass129.998550 Da
  • ChemSpider ID21111909

More details:

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

1-Chlor-3-fluorbenzol [German] [ACD/IUPAC Name]
1-Chloro-3-fluorobenzene [ACD/IUPAC Name]
1-Chloro-3-fluorobenzène [French] [ACD/IUPAC Name]
210-919-0 [EINECS]
625-98-9 [RN]
Benzene, 1-chloro-3-fluoro- [ACD/Index Name]
(1-Chloro-3-fluorobenzene)
[625-98-9] [RN]
15952-61-1 [RN]
1-Chloro-3-fluoro-benzene
More...

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

MFCD00000569 [DBID]
162299_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      11-20-36/37/38 Alfa Aesar A13123
      16-26-29-36/37 Alfa Aesar A13123
      3 Alfa Aesar A13123
      Danger Alfa Aesar A13123
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13123
      H225-H332-H315-H319-H335 Alfa Aesar A13123
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13123
  • Gas Chromatography

    • Retention Index (Kovats):

      835 (estimated with error: 89) NIST Spectra mainlib_2926, replib_107360, replib_158794, replib_230439
      835.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 625989; Active phase: Apiezon M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 648, 1993, 389-393.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      812 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625989; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri

    • Retention Index (Linear):

      811.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 625989; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 127.4±13.0 °C at 760 mmHg
Vapour Pressure: 13.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.0±3.0 kJ/mol
Flash Point: 20.0±0.0 °C
Index of Refraction: 1.502
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.67
ACD/KOC (pH 5.5): 784.61
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.67
ACD/KOC (pH 7.4): 784.61
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 105.6±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) =  2.84
    Log Kow (Exper. database match) =  2.76
       Exper. Ref:  Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  127.6 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  402.1
       log Kow used: 2.76 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  589 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  395.08 mg/L
    Wat Sol (Exper. database match) =  589.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.66E-003  atm-m3/mole
   Group Method:   1.28E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.742E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (exp database)
  Log Kaw used:  -0.720  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3070
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2971  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3802
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  1.37E+003 Pa (10.3 mm Hg)
  Log Koa (Koawin est  ): 3.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-009 
       Octanol/air (Koa) model:  7.41E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-008 
       Mackay model           :  1.75E-007 
       Octanol/air (Koa) model:  5.93E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7181 E-12 cm3/molecule-sec
      Half-Life =     6.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    74.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (expkow database)

 Volatilization from Water:
    Henry LC:  0.0128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.218  hours
    Half-Life from Model Lake :      109.1  hours   (4.546 days)

 Removal In Wastewater Treatment:
    Total removal:              83.54  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:               81.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       32.9            149          1000       
   Water     45.3            900          1000       
   Soil      21.1            1.8e+003     1000       
   Sediment  0.616           8.1e+003     0          
     Persistence Time: 175 hr

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