ChemSpider 2D Image | 2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl 1-hydroxy-2-naphthoate | C15H12F3NO4

2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl 1-hydroxy-2-naphthoate

  • Molecular FormulaC15H12F3NO4
  • Average mass327.255 Da
  • Monoisotopic mass327.071838 Da
  • ChemSpider ID4066737

More details:

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

1-Hydroxy-2-naphtoate de 2-oxo-2-[(2,2,2-trifluoroéthyl)amino]éthyle [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-hydroxy-, 2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl ester [ACD/Index Name]
2-Oxo-2-[(2,2,2-trifluorethyl)amino]ethyl-1-hydroxy-2-naphthoat [German] [ACD/IUPAC Name]
2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl 1-hydroxy-2-naphthoate [ACD/IUPAC Name]

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

ZINC06859802 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 75.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.52
ACD/KOC (pH 5.5): 1899.20
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 200.26
ACD/KOC (pH 7.4): 1421.72
Polar Surface Area: 76 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 231.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-008 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):  24.25
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.698 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.358E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -9.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5715
   Biowin2 (Non-Linear Model)     :   0.5918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1054  (months      )
   Biowin4 (Primary Survey Model) :   3.5753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4734
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0002
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  2.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5601 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.286E+004
      Log Koc:  4.109 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.281E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.434  days   
  Kb Half-Life at pH 7:       2.366  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.116 (BCF = 130.7)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.629E+007  hours   (4.012E+006 days)
    Half-Life from Model Lake :  1.05E+009  hours   (4.377E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00186         11.9         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement