ChemSpider 2D Image | Di(p-tolyl)methane | C15H16

Di(p-tolyl)methane

  • Molecular FormulaC15H16
  • Average mass196.288 Da
  • Monoisotopic mass196.125198 Da
  • ChemSpider ID19816

More details:

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

1,1'-Methylenbis(4-methylbenzol) [German] [ACD/IUPAC Name]
1,1'-Methylenebis(4-methylbenzene) [ACD/IUPAC Name]
1,1'-Méthylènebis(4-méthylbenzène) [French] [ACD/IUPAC Name]
1-methyl-4-(4-methylbenzyl)benzene|DITOLYLMETHANE, MIXTURE OF ISOMERS
1-methyl-4-[(4-methylphenyl)methyl]benzene
4,4'-dimethyldiphenylmethane
4',4-Dimethyldiphenylmethane
4,4'-Ditolylmethane
4957-14-6 [RN]
Benzene, 1,1'-methylenebis[4-methyl- [ACD/Index Name]
More...

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

BRN 2043607 [DBID]
NSC93789 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1693 (estimated with error: 55) NIST Spectra mainlib_228746, replib_68084, replib_135368

    • Retention Index (Normal Alkane):

      1616 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; CAS no: 4957146; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Makarov, A.A., Identification of Alkylarene Chloromethylation Products Using Gas-Chromatographic Retention Indices, Russian Journal of General Chemistry, 77(4), 2007, 611-619, In original 653-662.) NIST Spectra nist ri
      1573.2 (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: 4957146; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 286.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.4±0.8 kJ/mol
Flash Point: 135.2±12.5 °C
Index of Refraction: 1.561
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.13
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2706.73
ACD/KOC (pH 5.5): 9966.44
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2706.73
ACD/KOC (pH 7.4): 9966.44
Polar Surface Area: 0 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 201.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00385  (Modified Grain method)
    MP  (exp database):  28 deg C
    BP  (exp database):  286 deg C
    Subcooled liquid VP: 0.00409 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):  1.976
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-004  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -1.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8181
   Biowin2 (Non-Linear Model)     :   0.8757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5408  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2211
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7927
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9090
     BioHC Half-Life (days)     :   8.1089

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.545 Pa (0.00409 mm Hg)
  Log Koa (Koawin est  ): 6.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000199 
       Mackay model           :  0.00044 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6091 E-12 cm3/molecule-sec
      Half-Life =     0.786 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000319 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.962E+004
      Log Koc:  4.472 

 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 = 3.235 (BCF = 1717)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.955  hours
    Half-Life from Model Lake :      215.2  hours   (8.965 days)

 Removal In Wastewater Treatment:
    Total removal:              81.19  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.72  percent
    Total to Air:                0.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.662           18.9         1000       
   Water     8.98            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  26              8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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