ChemSpider 2D Image | Etofenamate | C18H18F3NO4

Etofenamate

  • Molecular FormulaC18H18F3NO4
  • Average mass369.335 Da
  • Monoisotopic mass369.118805 Da
  • ChemSpider ID32560

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

2-(2-Hydroxyaethoxy)aethylester der flutenaminsaeure [German]
2-(2-Hydroxyethoxy)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoate [ACD/IUPAC Name]
2-(2-Hydroxyethoxy)ethyl fufenamate
2-(2-Hydroxyethoxy)ethyl-2-{[3-(trifluormethyl)phenyl]amino}benzoat [German] [ACD/IUPAC Name]
2-[[3-(Trifluoromethyl)phenyl]amino]benzoic Acid 2-(2-Hydroxyethoxy)ethyl Ester
2-{[3-(Trifluorométhyl)phényl]amino}benzoate de 2-(2-hydroxyéthoxy)éthyle [French] [ACD/IUPAC Name]
250-231-8 [EINECS]
30544-47-9 [RN]
3359
Activon [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B 577 [DBID]
TV 485 [DBID]
BRN 2953263 [DBID]
NCGC00016804-01 [DBID]
Prestwick0_001014 [DBID]
Prestwick1_001014 [DBID]
SPBio_003038 [DBID]
TVX 485 [DBID]
WHR 5020 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 983.39
ACD/KOC (pH 5.5): 4828.29
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 983.39
ACD/KOC (pH 7.4): 4828.29
Polar Surface Area: 68 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 280.3±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-008  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  132.5 @ 0.001 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.236
       log Kow used: 4.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.6 mg/L (22 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.216 mg/L
    Wat Sol (Exper. database match) =  1.60
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.527E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -11.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1969
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0266  (months      )
   Biowin4 (Primary Survey Model) :   3.2808  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0538
 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):  2.21E-006 Pa (1.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  2.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.5686 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  226.3
      Log Koc:  2.355 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.224E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.540  days   
  Kb Half-Life at pH 7:       2.670  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.880 (BCF = 75.88)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+010  hours   (1.056E+009 days)
    Half-Life from Model Lake : 2.765E+011  hours   (1.152E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       6.25e-007       2.87         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.98e+003 hr




                    

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