ChemSpider 2D Image | MFCD00093303 | C20H18

MFCD00093303

  • Molecular FormulaC20H18
  • Average mass258.357 Da
  • Monoisotopic mass258.140839 Da
  • ChemSpider ID71260

More details:

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

(1,1-diphenylethyl)benzene|1,1,1-TRIPHENYLETHANE
1,1',1''-(1,1,1-Ethanetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(1,1,1-Éthanetriyl)tribenzène [French] [ACD/IUPAC Name]
1,1',1''-(1,1,1-Ethantriyl)tribenzol [German] [ACD/IUPAC Name]
1,1',1''-Ethane-1,1,1-triyltribenzene
5271-39-6 [RN]
Benzene, 1,1',1''-ethanetriyltris-
Benzene, 1,1',1''-ethylidynetris- [ACD/Index Name]
ethane, 1,1,1-triphenyl-
MFCD00093303
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-09183 [DBID]
AI3-19833 [DBID]
NSC 249803 [DBID]
NSC249803 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 364.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 58.7±0.8 kJ/mol
Flash Point: 169.2±16.4 °C
Index of Refraction: 1.590
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12950.06
ACD/KOC (pH 5.5): 30559.92
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12950.06
ACD/KOC (pH 7.4): 30559.92
Polar Surface Area: 0 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 249.3±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    MP  (exp database):  95 deg C
    Subcooled liquid VP: 5.36E-005 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):  0.2275
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -2.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8249
   Biowin2 (Non-Linear Model)     :   0.9532
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1348
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3546
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4453
     BioHC Half-Life (days)     :  27.8799

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00715 Pa (5.36E-005 mm Hg)
  Log Koa (Koawin est  ): 8.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00042 
       Octanol/air (Koa) model:  7.71E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0149 
       Mackay model           :  0.0325 
       Octanol/air (Koa) model:  0.00613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0546 E-12 cm3/molecule-sec
      Half-Life =     0.819 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.958E+005
      Log Koc:  5.843 

 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 = 3.781 (BCF = 6046)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.95  hours
    Half-Life from Model Lake :      352.4  hours   (14.68 days)

 Removal In Wastewater Treatment:
    Total removal:              91.23  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.38  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.369           19.7         1000       
   Water     4.82            900          1000       
   Soil      40.7            1.8e+003     1000       
   Sediment  54.1            8.1e+003     0          
     Persistence Time: 2.15e+003 hr

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