ChemSpider 2D Image | 1,1',1''-[(2,2,2-Trifluoroethoxy)methanetriyl]tribenzene | C21H17F3O

1,1',1''-[(2,2,2-Trifluoroethoxy)methanetriyl]tribenzene

  • Molecular FormulaC21H17F3O
  • Average mass342.354 Da
  • Monoisotopic mass342.123138 Da
  • ChemSpider ID238760

More details:

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

1,1',1''-[(2,2,2-Trifluorethoxy)methantriyl]tribenzol [German] [ACD/IUPAC Name]
1,1',1''-[(2,2,2-Trifluoroethoxy)methanetriyl]tribenzene [ACD/IUPAC Name]
1,1',1''-[(2,2,2-Trifluoroéthoxy)méthanetriyl]tribenzène [French] [ACD/IUPAC Name]
Benzene, 1,1',1''-[(2,2,2-trifluoroethoxy)methylidyne]tris- [ACD/Index Name]
((2,2,2-Trifluoroethoxy)methanetriyl)tribenzene
80054-70-2 [RN]
81186-95-0 [RN]

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

NSC115026 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 197.2±22.4 °C
Index of Refraction: 1.543
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.45
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 32929.55
ACD/KOC (pH 5.5): 59603.52
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 32929.55
ACD/KOC (pH 7.4): 59603.52
Polar Surface Area: 9 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 288.6±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  0.0532
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0057607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.871E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -3.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0829
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7749  (months      )
   Biowin4 (Primary Survey Model) :   2.9309  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0125
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5063
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 9.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  0.0902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2918 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.656 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.646E+005
      Log Koc:  5.752 

 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 = 3.909 (BCF = 8115)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      230.4  hours   (9.601 days)
    Half-Life from Model Lake :       2669  hours   (111.2 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           19.3         1000       
   Water     3.03            1.44e+003    1000       
   Soil      37.7            2.88e+003    1000       
   Sediment  59.1            1.3e+004     0          
     Persistence Time: 3.79e+003 hr

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