ChemSpider 2D Image | 1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol | C16H13F2N3O

1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol

  • Molecular FormulaC16H13F2N3O
  • Average mass301.291 Da
  • Monoisotopic mass301.102661 Da
  • ChemSpider ID116051

More details:

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

1,1-bis(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
1,1-Bis(4-fluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol [ACD/IUPAC Name]
1,1-Bis(4-fluorophényl)-2-(1H-1,2,4-triazol-1-yl)éthanol [French] [ACD/IUPAC Name]
1,1-Bis(4-fluorphenyl)-2-(1H-1,2,4-triazol-1-yl)ethanol [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-1-ethanol, α,α-bis(4-fluorophenyl)- [ACD/Index Name]
76674-14-1 [RN]
,BIS(4-FLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL
1,1-Di(4-fluorophenyl)-2-(1,2,4-triazole-1-yl)-ethanol
1H-1,2,4-Triazole-1-ethanol,α,α-bis(4-fluorophenyl)
80836-96-0 [RN]
More...

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

ICI 151291 [DBID]
R 151885 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 494.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 253.1±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 79.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.03
ACD/KOC (pH 5.5): 377.85
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.15
ACD/KOC (pH 7.4): 379.45
Polar Surface Area: 51 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 233.3±7.0 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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-009  (Modified Grain method)
    Subcooled liquid VP: 2.28E-007 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):  85.46
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  877.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.883E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -9.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1998
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5073  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0497
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4265
 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):  3.04E-005 Pa (2.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0987 
       Octanol/air (Koa) model:  0.142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.781 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6494 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.342E+004
      Log Koc:  4.728 

 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 = 1.238 (BCF = 17.31)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.259E+007  hours   (3.025E+006 days)
    Half-Life from Model Lake : 7.919E+008  hours   (3.3E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       0.000219        26.6         1000       
   Water     11.9            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 4.78e+003 hr

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