ChemSpider 2D Image | 2-Isopropylnaphthalene | C13H14

2-Isopropylnaphthalene

  • Molecular FormulaC13H14
  • Average mass170.250 Da
  • Monoisotopic mass170.109543 Da
  • ChemSpider ID15410

More details:






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

2-(propan-2-yl)naphthalene
2027-17-0 [RN]
217-976-0 [EINECS]
2-Isopropylnaphtalène [French] [ACD/IUPAC Name]
2-iso-Propylnaphthalene
2-Isopropylnaphthalene [ACD/IUPAC Name]
2-Isopropylnaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 2- (1-methylethyl)-
Naphthalene, 2-(1-methylethyl)- [ACD/Index Name]
β-Isopropylnaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1099059 [DBID]
HSDB 5863 [DBID]
NSC 166466 [DBID]
NSC166466 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A15153
  • Gas Chromatography
    • Retention Index (Kovats):

      1479 (estimated with error: 55) NIST Spectra mainlib_114721, replib_150935, replib_234633
      1442 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 2027170; Active phase: OV-1; Substrate: Chromosorb W HP; Data type: Kovats RI; Authors: Bartik, T.; Janosi, A.; Simon, A., Qualitative and quantitative analysis of propylnaphthalenes by gas chromatography on silicone stationary phases, J. Chromatogr., 197, 1980, 92-96.) NIST Spectra nist ri
      1435 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 2027170; Active phase: OV-1; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L.; Ritter, E., Molekulstruktur und Retentionsverhalten. XII. Zur Retention von Alkylnaphthalinen Bei der Gasverteilungs- und Gas-Adsorptions-Chromatographie, J. Chromatogr., 174, 1979, 315-323.) NIST Spectra nist ri
      1413 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 200 C; CAS no: 2027170; Active phase: Apiezon L; Data type: Kovats RI; Authors: Klemm, L.H.; Shabtai, J.; Bodily, K.C., Gas chromatography of some C13-C16 alkylnaphthalenes on Bentone 34, silicone fluid DC 550 and Apiezon L phases, J. Chromatogr., 206, 1981, 372-375.) NIST Spectra nist ri
    • Retention Index (Lee):

      248.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 2027170; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1423.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 2027170; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1426.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 2027170; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1431.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 2027170; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1435.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 2027170; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1446 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 2027170; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1480.6 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) => 10C/min =>110C =>20C/min =>260C (1min); CAS no: 2027170; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of a petroleum refinery reformate standard, 2003.) NIST Spectra nist ri
      1422 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 2027170; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
    • Retention Index (Linear):

      1443.9 (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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1453.6 (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: 5 min; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 5 min; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1454 (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; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      1459.1 (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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 6 K/min; Start T: 40 C; End T: 310 C; CAS no: 2027170; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 268.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 48.6±0.8 kJ/mol
Flash Point: 109.7±8.9 °C
Index of Refraction: 1.586
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2425.97
ACD/KOC (pH 5.5): 9215.03
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2425.97
ACD/KOC (pH 7.4): 9215.03
Polar Surface Area: 0 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 173.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0102  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14.5 deg C
    BP  (exp database):  268.2 deg C
    VP  (exp database):  5.18E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.885
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1795 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-003  atm-m3/mole
   Group Method:   8.48E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -1.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7212
   Biowin2 (Non-Linear Model)     :   0.7628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2542
   Biowin6 (MITI Non-Linear Model):   0.2232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0724
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1144
     BioHC Half-Life (days)     :  13.0148

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.691 Pa (0.00518 mm Hg)
  Log Koa (Koawin est  ): 6.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  2.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  2.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5198 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9074
      Log Koc:  3.958 

 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 = 2.861 (BCF = 726.5)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000848 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.232  hours
    Half-Life from Model Lake :      133.8  hours   (5.574 days)

 Removal In Wastewater Treatment:
    Total removal:              68.59  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    58.09  percent
    Total to Air:                9.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            4.8          1000       
   Water     8.64            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  8.71            8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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