ChemSpider 2D Image | 1-chlornaphthalen | C10H7Cl

1-chlornaphthalen

  • Molecular FormulaC10H7Cl
  • Average mass162.616 Da
  • Monoisotopic mass162.023621 Da
  • ChemSpider ID6737

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

1-chlornaphthalen
1-Chlornaphthalin [German] [ACD/IUPAC Name]
1-chloronaphtalene
1-Chloronaphtalène [French] [ACD/IUPAC Name]
1-Chloronaphthalene [ACD/IUPAC Name]
247-120-1 [EINECS]
90-13-1 [RN]
Naphthalene, 1-chloro- [ACD/Index Name]
α-Chlornaphthalene
α-Chloronaphthalene
More...

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

185752_ALDRICH [DBID]
25320_FLUKA [DBID]
442259U_SUPELCO [DBID]
AI3-00035 [DBID]
CCRIS 5546 [DBID]
HSDB 5269 [DBID]
NCGC00091252-01 [DBID]
NSC 6166 [DBID]
NSC6166 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless oily liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 1540 mg kg-1, ORL-MUS LD50 1091 mg kg-1, ORL-GPG LD50 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/37/38 Alfa Aesar A15029
      26-36/37 Alfa Aesar A15029
      H302-H315-H319-H335 Alfa Aesar A15029
      Harmful/Irritant SynQuest 1600-5-00
      IRRITANT Matrix Scientific 099829
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15029
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15029
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15029
  • Gas Chromatography
    • Retention Index (Kovats):

      1411 (estimated with error: 72) NIST Spectra mainlib_228895, replib_107386, replib_258444, replib_290826
    • Retention Index (Lee):

      236.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 90131; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      236.15 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 90131; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      236.62 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 90131; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1349 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 90131; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      1365.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 40 C; End T: 160 C; CAS no: 90131; Active phase: BPX-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marriott, P.J.; Kinghorn, R.M.; Ong, R.; Morrison, P.; Haglund, P.; Harju, M., Comparison of thermal sweeper and cryogenic modulator technology for comprehensive gas chromatography, J. Hi. Res. Chromatogr., 23(3), 2000, 253-258.) NIST Spectra nist ri
      1382 (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: 240 C; CAS no: 90131; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Berdague, J.-L.; Denoyer, C.; Le Quere, J.-L.; Semon, E., Volatile components of dry-cured ham, J. Agric. Food Chem., 39(7), 1991, 1257-1261.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 90131; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      1356.1 (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: 90131; 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
      1354 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 90131; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 90131; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 121.1±0.0 °C
Index of Refraction: 1.643
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 909.04
ACD/KOC (pH 5.5): 4564.09
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 909.04
ACD/KOC (pH 7.4): 4564.09
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 135.5±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) =  3.81
    Log Kow (Exper. database match) =  4.00
       Exper. Ref:  LEI,YD ET AL. (2000)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0168  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2.5 deg C
    BP  (exp database):  259 deg C
    VP  (exp database):  2.90E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.54
       log Kow used: 4.00 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17.4 mg/L (25 deg C)
        Exper. Ref:  WASIK,SP ET AL. (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.039 mg/L
    Wat Sol (Exper. database match) =  17.40
       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 :   3.90E-004  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
   Exper Database: 3.55E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.408E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (exp database)
  Log Kaw used:  -1.838  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.838
      Log Koa (experimental database):  5.800

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4877
   Biowin2 (Non-Linear Model)     :   0.2115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2920
   Biowin6 (MITI Non-Linear Model):   0.1755
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2342
 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):  3.87 Pa (0.029 mm Hg)
  Log Koa (Exp database): 5.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-007 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-005 
       Mackay model           :  6.21E-005 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1948 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.5E-005 (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 = 2.380 (BCF = 239.9)
       log Kow used: 4.00 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000355 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.404  hours
    Half-Life from Model Lake :      144.1  hours   (6.003 days)

 Removal In Wastewater Treatment:
    Total removal:              38.29  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    28.18  percent
    Total to Air:                9.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            16.9         1000       
   Water     10.7            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 966 hr




                    

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