ChemSpider 2D Image | N-Acetoxy-N-(9H-fluoren-2-yl)-2,2,2-trifluoroacetamide | C17H12F3NO3

N-Acetoxy-N-(9H-fluoren-2-yl)-2,2,2-trifluoroacetamide

  • Molecular FormulaC17H12F3NO3
  • Average mass335.277 Da
  • Monoisotopic mass335.076935 Da
  • ChemSpider ID106589

More details:

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

Acetamide, N-(acetyloxy)-N-9H-fluoren-2-yl-2,2,2-trifluoro- [ACD/Index Name]
N-(Acetyloxy)-N-9H-fluoren-2-yl-2,2,2-trifluoroacetamide
N-Acetoxy-2,2,2-trifluor-N-(9H-fluoren-2-yl)acetamid [German] [ACD/IUPAC Name]
N-Acetoxy-N-(9H-fluoren-2-yl)-2,2,2-trifluoroacetamide [ACD/IUPAC Name]
N-Acétoxy-N-(9H-fluorén-2-yl)-2,2,2-trifluoroacétamide [French] [ACD/IUPAC Name]
99475-95-3 [RN]
N-(9H-FLUOREN-2-YL)-2,2,2-TRIFLUOROACETAMIDO ACETATE
N-Acetoxy-N-trifluoroacetyl-2-aminofluorene
N-Aco-tfa-AF
N-Trifluoroacetyl-N-acetoxy-2-amino-fluorene

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

Density: 1.4±0.1 g/cm3
Boiling Point: 405.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.7±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 79.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 391.73
ACD/KOC (pH 5.5): 2498.40
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 391.73
ACD/KOC (pH 7.4): 2498.40
Polar Surface Area: 47 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 236.3±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.74E-007  (Modified Grain method)
    Subcooled liquid VP: 7.79E-006 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):  14.7
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.122E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1222
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8704  (months      )
   Biowin4 (Primary Survey Model) :   3.0211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2370
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0324
 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):  0.00104 Pa (7.79E-006 mm Hg)
  Log Koa (Koawin est  ): 10.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00289 
       Octanol/air (Koa) model:  0.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0945 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.445 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.0350 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.834E+004
      Log Koc:  4.263 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.359E+004  L/mol-sec
  Kb Half-Life at pH 8:      51.003  seconds
  Kb Half-Life at pH 7:       8.501  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.746 (BCF = 55.77)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+006  hours   (4.925E+004 days)
    Half-Life from Model Lake : 1.289E+007  hours   (5.373E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00424         0.85         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.44e+003 hr

Click to predict properties on the Chemicalize site


Advertisement