ChemSpider 2D Image | O,O'-Bitoluene | C14H14

O,O'-Bitoluene

  • Molecular FormulaC14H14
  • Average mass182.261 Da
  • Monoisotopic mass182.109543 Da
  • ChemSpider ID11304

More details:

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

1,1'-Biphenyl, 2,2'-dimethyl- [ACD/Index Name]
19634-89-0 [RN]
2,2'-Dimethyl-1,1'-biphenyl
2,2'-Dimethylbiphenyl [German] [ACD/IUPAC Name]
2,2'-Dimethyl-biphenyl
2,2'-DIMETHYLBIPHENYL [ACD/IUPAC Name]
2,2'-Diméthylbiphényle [French] [ACD/IUPAC Name]
32587-64-7 [RN]
605-39-0 [RN]
DIMETHYLBIPHENYL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

474703_ALDRICH [DBID]
NSC 90724 [DBID]
NSC90724 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1594 (estimated with error: 55) NIST Spectra mainlib_7569, replib_61668, replib_154686
      1546 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 605390; Active phase: Apiezon L; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      1916 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 200 C; CAS no: 605390; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri
      1950 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 185 C; CAS no: 605390; Active phase: SP-1000; Carrier gas: N2; Data type: Kovats RI; Authors: Kriz, J.; Popl, M.; Mostecky, J., Retention indices of biphenyls and diphenylalkanes, J. Chromatogr., 97, 1974, 3-13.) NIST Spectra nist ri

    • Retention Index (Lee):

      253.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 605390; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      261.78 (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: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 605390; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) NIST Spectra nist ri
      243.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 605390; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      241.94 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 605390; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.4±0.8 kJ/mol
Flash Point: 106.9±11.1 °C
Index of Refraction: 1.559
Molar Refractivity: 60.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4450.77
ACD/KOC (pH 5.5): 14227.99
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4450.77
ACD/KOC (pH 7.4): 14227.99
Polar Surface Area: 0 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 187.3±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0197  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  19.5 deg C
    BP  (exp database):  256 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.86
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0487 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-004  atm-m3/mole
   Group Method:   4.88E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.224E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -1.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7701
   Biowin2 (Non-Linear Model)     :   0.8285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3186
   Biowin6 (MITI Non-Linear Model):   0.2386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6709
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4812
     BioHC Half-Life (days)     :  30.2845

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 6.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  8.43E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  6.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5768 E-12 cm3/molecule-sec
      Half-Life =     1.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-005 (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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000488 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.997  hours
    Half-Life from Model Lake :      145.9  hours   (6.079 days)

 Removal In Wastewater Treatment:
    Total removal:              74.61  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    69.45  percent
    Total to Air:                4.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             29.9         1000       
   Water     8.45            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  13.9            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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