ChemSpider 2D Image | 1,4-DIPHENYLBUTANE | C16H18

1,4-DIPHENYLBUTANE

  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID59569

More details:






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

1,1'-(1,4-Butandiyl)dibenzol [German] [ACD/IUPAC Name]
1,1'-(1,4-Butanediyl)dibenzene [ACD/IUPAC Name]
1,1'-(1,4-Butanediyl)dibenzène [French] [ACD/IUPAC Name]
1,1'-Butane-1,4-diyldibenzene
1,4-DIPHENYLBUTANE
1083-56-3 [RN]
Benzene, 1,1'- (1,4-butanediyl)bis-
Benzene, 1,1'-(1,4-butanediyl)bis- [ACD/Index Name]
Butane, 1,4-diphenyl-
(4-phenylbutyl)benzene
More...

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

NSC 403943 [DBID]
NSC403943 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1765 (estimated with error: 55) NIST Spectra mainlib_244331, replib_118778
      1780 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 170 C; CAS no: 1083563; 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
      1793 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 185 C; CAS no: 1083563; 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
      2355 (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: 1083563; 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
      2398 (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: 1083563; 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 (Normal Alkane):

      1756 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 1083563; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 16, 1993, 651-659.) NIST Spectra nist ri
    • Retention Index (Linear):

      1742.9 (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: 5 K/min; Start T: 40 C; End T: 280 C; End time: 15 min; Start time: 1 min; CAS no: 1083563; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Shapi, M.M.; Hesso, A., Thermal decomposition of polystyrene volatile compounds from large-scale pyrolysis, J. Anal. Appl. Pyrolysis, 18, 1990, 143-161.) 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: 317.1±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.6±0.8 kJ/mol
Flash Point: 151.3±10.3 °C
Index of Refraction: 1.557
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 5.31
ACD/BCF (pH 5.5): 6404.76
ACD/KOC (pH 5.5): 18462.30
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6404.76
ACD/KOC (pH 7.4): 18462.30
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 216.0±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00044  (Modified Grain method)
    MP  (exp database):  52.5 deg C
    BP  (exp database):  317 deg C
    Subcooled liquid VP: 0.000788 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5031
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.096712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-003  atm-m3/mole
   Group Method:   3.70E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.420E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -1.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0129
   Biowin2 (Non-Linear Model)     :   0.9916
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4170  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1561
   Biowin6 (MITI Non-Linear Model):   0.1500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1266
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2293
     BioHC Half-Life (days)     :  16.9558

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.105 Pa (0.000788 mm Hg)
  Log Koa (Koawin est  ): 7.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E-005 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.000225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8139 E-12 cm3/molecule-sec
      Half-Life =     0.722 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 3.705 (BCF = 5075)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00037 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.775  hours
    Half-Life from Model Lake :      162.8  hours   (6.783 days)

 Removal In Wastewater Treatment:
    Total removal:              90.63  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.26  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.48            17.3         1000       
   Water     4.84            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  46.1            8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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