ChemSpider 2D Image | 2-ethyldiphenylmethane | C15H16

2-ethyldiphenylmethane

  • Molecular FormulaC15H16
  • Average mass196.288 Da
  • Monoisotopic mass196.125198 Da
  • ChemSpider ID106985

More details:

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

1-Benzyl-2-ethylbenzene [ACD/IUPAC Name]
1-Benzyl-2-éthylbenzène [French] [ACD/IUPAC Name]
1-Benzyl-2-ethylbenzol [German] [ACD/IUPAC Name]
1-Ethyl-2-benzylbenzene
2-ethyldiphenylmethane
2'-Ethyldiphenylmethane
Benzene, 1-ethyl-2- (phenylmethyl)-
Benzene, 1-ethyl-2-(phenylmethyl)- [ACD/Index Name]
ETHYL(PHENYLMETHYL)BENZENE
Methane, (o-ethylphenyl)phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC92818 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1679 (estimated with error: 55) NIST Spectra mainlib_142320

    • Retention Index (Lee):

      274 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 125 0C (15 min) ^ 1 0C/min -> 131 0C ^ 4 0C/min -> 247 0C ^ 8 0C/min -> 280 0C (15 min); CAS no: 28122250; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Peterman, P.H.; Delfino, J.J., Identification of isopropylbiphenyl, alkyl diphenylmethanes, diisopropylnaphthalene, linear alkyl benzenes and other polychlorinated biphenyl replacement compounds in effluents, sediments and fish in the Fox River system, Wisconsin, Biomed. Environ. Mass Spectrom., 19, 1990, 755-770.) 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: 287.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.6±0.8 kJ/mol
Flash Point: 128.5±11.1 °C
Index of Refraction: 1.559
Molar Refractivity: 65.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3472.58
ACD/KOC (pH 5.5): 11912.24
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3472.58
ACD/KOC (pH 7.4): 11912.24
Polar Surface Area: 0 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 201.7±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000992  (Modified Grain method)
    Subcooled liquid VP: 0.00193 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):  2.207
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-004  atm-m3/mole
   Group Method:   1.58E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.161E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -1.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8915
   Biowin2 (Non-Linear Model)     :   0.9599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6377  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0911
   Biowin6 (MITI Non-Linear Model):   0.0920
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1278
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9577
     BioHC Half-Life (days)     :   9.0717

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.257 Pa (0.00193 mm Hg)
  Log Koa (Koawin est  ): 6.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  9.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000421 
       Mackay model           :  0.000932 
       Octanol/air (Koa) model:  7.67E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7832 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.041 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000676 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.608E+004
      Log Koc:  4.557 

 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 = 3.192 (BCF = 1554)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.000158 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.621  hours
    Half-Life from Model Lake :      189.7  hours   (7.905 days)

 Removal In Wastewater Treatment:
    Total removal:              79.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.82  percent
    Total to Air:                1.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.763           20.1         1000       
   Water     8.91            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  22.7            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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