ChemSpider 2D Image | 2,7-Dimethyltetralin | C12H16

2,7-Dimethyltetralin

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID23909

More details:

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

13065-07-1 [RN]
2,7-DIMETHYL TETRALIN
2,7-Diméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
2,7-Dimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
2,7-Dimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
2,7-Dimethyltetralin
2,7-DIMETHYLTETRALINE
Naphthalene, 1,2,3,4-tetrahydro-2,7-dimethyl- [ACD/Index Name]
1,2,3,4-tetrahydro-2,7-dimethylnaphthalene
2,7-DIMETHYL-[1,2,3,4-TETRAHYDRONAPHTHALENE]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1341 (estimated with error: 55) NIST Spectra mainlib_39303

    • Retention Index (Normal Alkane):

      1301.9 (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: 13065071; 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
      1304 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 13065071; Active phase: Apieson L; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Vaisberg, K.M.; Gizitdinova, V.G., Gas chromatographic investigation of tetralin and its homologues C11-C12, Neftekhimia (Rus), 9(3), 1969, 482-486, In original 482-486.) NIST Spectra nist ri

    • Retention Index (Linear):

      1302.11 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 13065071; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      1302.75 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 13065071; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) NIST Spectra nist ri
      1302 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 13065071; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1724 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 13065071; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 240.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.8±0.8 kJ/mol
Flash Point: 98.4±7.3 °C
Index of Refraction: 1.521
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1990.38
ACD/KOC (pH 5.5): 7997.90
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1990.38
ACD/KOC (pH 7.4): 7997.90
Polar Surface Area: 0 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 172.5±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0542  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20 deg C
    BP  (exp database):  237 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.271
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6028 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.47E-003  atm-m3/mole
   Group Method:   3.08E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.676E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -0.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8353
   Biowin2 (Non-Linear Model)     :   0.9216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6205  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2227
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2257
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.0021
     BioHC Half-Life (days)     :   1.0048

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.89 Pa (0.0517 mm Hg)
  Log Koa (Koawin est  ): 5.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.35E-007 
       Octanol/air (Koa) model:  6.68E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-005 
       Mackay model           :  3.48E-005 
       Octanol/air (Koa) model:  5.35E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3589 E-12 cm3/molecule-sec
      Half-Life =     0.478 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4820
      Log Koc:  3.683 

 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 = 3.090 (BCF = 1231)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.00308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.532  hours
    Half-Life from Model Lake :      122.9  hours   (5.119 days)

 Removal In Wastewater Treatment:
    Total removal:              82.70  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    65.53  percent
    Total to Air:               16.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.691           11.5         1000       
   Water     7.46            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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