ChemSpider 2D Image | 2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl [(4-chloro-1-naphthyl)oxy]acetate | C16H13ClF3NO4

2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl [(4-chloro-1-naphthyl)oxy]acetate

  • Molecular FormulaC16H13ClF3NO4
  • Average mass375.727 Da
  • Monoisotopic mass375.048523 Da
  • ChemSpider ID7026318

More details:

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

[(4-Chloro-1-naphtyl)oxy]acétate de 2-oxo-2-[(2,2,2-trifluoroéthyl)amino]éthyle [French] [ACD/IUPAC Name]
2-Oxo-2-[(2,2,2-trifluorethyl)amino]ethyl-[(4-chlor-1-naphthyl)oxy]acetat [German] [ACD/IUPAC Name]
2-Oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl [(4-chloro-1-naphthyl)oxy]acetate [ACD/IUPAC Name]
Acetic acid, 2-[(4-chloro-1-naphthalenyl)oxy]-, 2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl ester [ACD/Index Name]

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

ZINC07626598 [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: 523.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±3.0 kJ/mol
Flash Point: 270.3±30.1 °C
Index of Refraction: 1.545
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 219.44
ACD/KOC (pH 5.5): 1650.13
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 219.42
ACD/KOC (pH 7.4): 1650.01
Polar Surface Area: 65 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 267.8±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  6.4
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -9.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3821
   Biowin2 (Non-Linear Model)     :   0.2704
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6772  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5158
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2788
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.3941 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9748
      Log Koc:  3.989 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.034E+001  L/mol-sec
  Kb Half-Life at pH 8:      18.625  hours  
  Kb Half-Life at pH 7:       7.760  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.851 (BCF = 70.97)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.183E+008  hours   (4.931E+006 days)
    Half-Life from Model Lake : 1.291E+009  hours   (5.379E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.000169        7.69         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.344           3.89e+004    0          
     Persistence Time: 7.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement