ChemSpider 2D Image | 4-[(Dimesitylboryl)(2,2,2-trifluoroethyl)amino]phenol | C26H29BF3NO

4-[(Dimesitylboryl)(2,2,2-trifluoroethyl)amino]phenol

  • Molecular FormulaC26H29BF3NO
  • Average mass439.321 Da
  • Monoisotopic mass439.229431 Da
  • ChemSpider ID17342470

More details:






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

4-[(Dimesitylboryl)(2,2,2-trifluorethyl)amino]phenol [German] [ACD/IUPAC Name]
4-[(Dimesitylboryl)(2,2,2-trifluoroethyl)amino]phenol [ACD/IUPAC Name]
4-[(Dimésitylboryl)(2,2,2-trifluoroéthyl)amino]phénol [French] [ACD/IUPAC Name]
Phenol, 4-[[bis(2,4,6-trimethylphenyl)boryl](2,2,2-trifluoroethyl)amino]- [ACD/Index Name]
A48

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 264.5±30.1 °C
Index of Refraction: 1.562
Molar Refractivity: 122.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.37
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 260454.53
ACD/KOC (pH 5.5): 261899.80
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 257237.41
ACD/KOC (pH 7.4): 258664.83
Polar Surface Area: 23 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 377.7±5.0 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) =  8.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 9.21E-009 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):  9.382e-005
       log Kow used: 8.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7326e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.962E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4618
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3226  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5680  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1146
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0513
 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):  1.23E-006 Pa (9.21E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.3893 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.248E+007
      Log Koc:  7.628 

 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 = 2.740 (BCF = 550)
       log Kow used: 8.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       1765  hours   (73.53 days)
    Half-Life from Model Lake : 1.943E+004  hours   (809.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0108          2.9          1000       
   Water     0.731           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58.2            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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