ChemSpider 2D Image | 1-Fluoronaphthalene | C10H7F

1-Fluoronaphthalene

  • Molecular FormulaC10H7F
  • Average mass146.161 Da
  • Monoisotopic mass146.053177 Da
  • ChemSpider ID9078

More details:






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

1-Flouronaphthalene
1-Fluornaphthalen
1-Fluornaphthalin [German] [ACD/IUPAC Name]
1-Fluoronaphtalène [French] [ACD/IUPAC Name]
1-Fluoronaphthalene [ACD/IUPAC Name]
206-287-0 [EINECS]
321-38-0 [RN]
L66J BF [WLN]
Naphthalene, 1-fluoro- [ACD/Index Name]
More...

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

0920702UT7 [DBID]
196657_ALDRICH [DBID]
442266_SUPELCO [DBID]
BRN 1906413 [DBID]
CCRIS 4693 [DBID]
MFCD00003873 [DBID]
NSC 4690 [DBID]
NSC4690 [DBID]
UNII:0920702UT7 [DBID]
UNII-0920702UT7 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06912]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-06912]
      20/21/36/37/39 Novochemy [NC-06912]
      26-37 Alfa Aesar A18378
      36/37/38 Alfa Aesar A18378
      GHS07 Biosynth W-106855
      GHS07; GHS09 Novochemy [NC-06912]
      H302+H312+H332 W&J PharmaChem, Inc. [203093]
      H304; H332 Novochemy [NC-06912]
      H315; H319; H335 Biosynth W-106855
      H315-H319-H335 Alfa Aesar A18378
      IRRITANT Matrix Scientific 002984
      Irritant JRD Fluorochemicals [JRD-1263]
      Irritant SynQuest 1600-3-12, 17251
      P261; P305+P351+P338 Biosynth W-106855
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18378
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203093]
      P332+P313; P305+P351+P338 Novochemy [NC-06912]
      R10,R36/37/38 SynQuest 1600-3-12, 17251
      R22 Novochemy [NC-06912]
      S23,S24/25,S36/37/39,S45 SynQuest 1600-3-12, 17251
      Safety glasses, adequate ventilation. If gloves arerequired, butyl rubber is recommended. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A18378
      Warning Biosynth W-106855
      Warning Novochemy [NC-06912]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18378
    • Target Organs:

      Intermediates TargetMol T0541
    • Bio Activity:

      Others TargetMol T0541
  • Gas Chromatography
    • Retention Index (Kovats):

      1206 (estimated with error: 34) NIST Spectra mainlib_229181, replib_289049, replib_107402, replib_221336
    • Retention Index (Lee):

      200.11 (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: 321380; 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
      200.19 (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: 321380; 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
      198.43 (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: 321380; 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):

      1164 (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: 321380; 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
      1165 (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: 321380; 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
    • Retention Index (Linear):

      1162.5 (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: 321380; 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
      1208 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 2 min; CAS no: 321380; Active phase: SPB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 1154, 2007, 331-341.) NIST Spectra nist ri
      1207 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 5 min; CAS no: 321380; Active phase: SPB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Deport, C.; Ratel, J.; Berdague, J.-L.; Engel, E., Comprehensive combinatory standard correction: A calibration method for handling instrumental drifts of gas chromatography-mass spectrometry systems, J. Chromatogr. A, 1116, 2006, 248-258.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 215.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 65.6±0.0 °C
Index of Refraction: 1.606
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 245.83
ACD/KOC (pH 5.5): 1789.88
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.83
ACD/KOC (pH 7.4): 1789.88
Polar Surface Area: 0 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 127.8±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9 deg C
    BP  (exp database):  215 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104.5
       log Kow used: 3.37 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  51.5 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.549 mg/L
    Wat Sol (Exper. database match) =  51.50
       Exper. Ref:  WASIK,SP ET AL. (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-004  atm-m3/mole
   Group Method:   1.04E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.110E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -1.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.970
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1320
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6503  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3522
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  20.9 Pa (0.157 mm Hg)
  Log Koa (Koawin est  ): 4.970
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-007 
       Octanol/air (Koa) model:  2.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  1.83E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0566 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 1.894 (BCF = 78.42)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00104 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.914  hours
    Half-Life from Model Lake :      122.3  hours   (5.094 days)

 Removal In Wastewater Treatment:
    Total removal:              36.43  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     8.77  percent
    Total to Air:               27.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             9.49         1000       
   Water     13.2            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.705           8.1e+003     0          
     Persistence Time: 678 hr




                    

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