ChemSpider 2D Image | 2,2'-DIFLUOROBIPHENYL | C12H8F2

2,2'-DIFLUOROBIPHENYL

  • Molecular FormulaC12H8F2
  • Average mass190.189 Da
  • Monoisotopic mass190.059402 Da
  • ChemSpider ID109677

More details:






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

1,1'-Biphenyl, 2,2'-difluoro- [ACD/Index Name]
2,2'-Difluorbiphenyl [German] [ACD/IUPAC Name]
2,2'-DIFLUOROBIPHENYL [ACD/IUPAC Name]
2,2'-Difluorobiphényle [French] [ACD/IUPAC Name]
206-863-1 [EINECS]
388-82-9 [RN]
MFCD00017910 [MDL number]
"2,2`-DIFLUORO-1,1`-BIPHENYL"
[388-82-9] [RN]
1,1'-Biphenyl,2,2'-difluoro-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

442280_SUPELCO [DBID]
533645_ALDRICH [DBID]
AI3-52652 [DBID]
CCRIS 6892 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1317 (estimated with error: 34) NIST Spectra mainlib_340692, replib_214149
    • Retention Index (Lee):

      229.19 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 388829; Active phase: PB-1; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      229.47 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 388829; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      226.78 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 388829; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.15 um; Data type: Lee RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1330 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 388829; Active phase: PB-1; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) NIST Spectra nist ri
      1333 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 270 C; End time: 5 min; Start time: 2 min; CAS no: 388829; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Andersson, J.T.; Weis, U., Gas Chromatographic Determination of Polycyclic Aromatic Compounds with Fluorinated Analogues as Internal Standards, J. Chromatogr. A, 659, 1994, 151-161.) 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: 244.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 83.6±8.3 °C
Index of Refraction: 1.536
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 837.24
ACD/KOC (pH 5.5): 4303.07
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 837.24
ACD/KOC (pH 7.4): 4303.07
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 163.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00981  (Modified Grain method)
    Subcooled liquid VP: 0.0123 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):  13.8
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-004  atm-m3/mole
   Group Method:   3.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -1.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.798
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9630
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9650  (months      )
   Biowin4 (Primary Survey Model) :   3.6003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2468
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  1.64 Pa (0.0123 mm Hg)
  Log Koa (Koawin est  ): 5.798
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-006 
       Octanol/air (Koa) model:  1.54E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-005 
       Mackay model           :  0.000146 
       Octanol/air (Koa) model:  1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0750 E-12 cm3/molecule-sec
      Half-Life =     3.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.709E+004
      Log Koc:  4.233 

 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 = 3.122 (BCF = 1323)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.00338 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.646  hours
    Half-Life from Model Lake :      133.6  hours   (5.566 days)

 Removal In Wastewater Treatment:
    Total removal:              69.07  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    29.59  percent
    Total to Air:               39.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.01            83.5         1000       
   Water     7.68            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  3.4             1.3e+004     0          
     Persistence Time: 1.15e+003 hr




                    

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