ChemSpider 2D Image | benzene, ethyl(phenylethyl)- | C16H18

benzene, ethyl(phenylethyl)-

  • Molecular FormulaC16H18
  • Average mass210.314 Da
  • Monoisotopic mass210.140854 Da
  • ChemSpider ID79251

More details:

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

1-Ethyl-2-(1-phenylethyl)benzene [ACD/IUPAC Name]
1-Éthyl-2-(1-phényléthyl)benzène [French] [ACD/IUPAC Name]
1-Ethyl-2-(1-phenylethyl)benzol [German] [ACD/IUPAC Name]
252-467-7 [EINECS]
265-241-8 [EINECS]
Benzene, 1-ethyl-2-(1-phenylethyl)- [ACD/Index Name]
benzene, ethyl(phenylethyl)-
Ethane, 1-(o-ethylphenyl)-1-phenyl-
18908-70-8 [RN]
35254-73-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 293.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 51.2±0.8 kJ/mol
Flash Point: 133.0±11.1 °C
Index of Refraction: 1.550
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6863.03
ACD/KOC (pH 5.5): 19398.55
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6863.03
ACD/KOC (pH 7.4): 19398.55
Polar Surface Area: 0 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 218.9±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000733  (Modified Grain method)
    Subcooled liquid VP: 0.00142 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):  1.435
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16649 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -1.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8848
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4121  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1669
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2885
     BioHC Half-Life (days)     :  19.4303

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 6.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  9.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  7.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6649 E-12 cm3/molecule-sec
      Half-Life =     0.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.393 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.089E+004
      Log Koc:  4.785 

 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 = 3.295 (BCF = 1972)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000934 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.389  hours
    Half-Life from Model Lake :      147.7  hours   (6.153 days)

 Removal In Wastewater Treatment:
    Total removal:              84.34  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    79.49  percent
    Total to Air:                4.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.832           18.8         1000       
   Water     6.82            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  23.4            8.1e+003     0          
     Persistence Time: 1.25e+003 hr


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