ChemSpider 2D Image | 1,1',1''-(1,1,1-Propanetriyl)tribenzene | C21H20

1,1',1''-(1,1,1-Propanetriyl)tribenzene

  • Molecular FormulaC21H20
  • Average mass272.384 Da
  • Monoisotopic mass272.156494 Da
  • ChemSpider ID281049

More details:

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

1,1',1''-(1,1,1-Propanetriyl)tribenzene [ACD/IUPAC Name]
1,1',1''-(1,1,1-Propanetriyl)tribenzène [French] [ACD/IUPAC Name]
1,1',1''-(1,1,1-Propantriyl)tribenzol [German] [ACD/IUPAC Name]
Benzene, 1,1',1''-propylidynetris- [ACD/Index Name]
(1,1-Diphenylpropyl)benzene
1,1',1''-propane-1,1,1-triyltribenzene
1,1,1-triphenylpropane
54889-83-7 [RN]
Triphenylmethyl-containing compound, 17

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

NSC249801 [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: 379.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.3±0.8 kJ/mol
Flash Point: 178.9±16.4 °C
Index of Refraction: 1.583
Molar Refractivity: 88.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25091.86
ACD/KOC (pH 5.5): 49064.92
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25091.86
ACD/KOC (pH 7.4): 49064.92
Polar Surface Area: 0 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 265.8±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-006  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  0.07218
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.83E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.564E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -2.554  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8182
   Biowin2 (Non-Linear Model)     :   0.9435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4511  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3160  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1425
   Biowin6 (MITI Non-Linear Model):   0.0637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3286
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5117
     BioHC Half-Life (days)     :  32.4857

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 8.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  0.000179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.0142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2034 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.382E+006
      Log Koc:  6.141 

 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 = 4.160 (BCF = 1.444e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  6.83E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.83  hours
    Half-Life from Model Lake :      311.1  hours   (12.96 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.30  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.267           18.1         1000       
   Water     2.99            900          1000       
   Soil      33.2            1.8e+003     1000       
   Sediment  63.5            8.1e+003     0          
     Persistence Time: 2.65e+003 hr

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