ChemSpider 2D Image | N-[2-Ethoxy-5-(trifluoromethyl)phenyl]-2-thiophenecarboxamide | C14H12F3NO2S

N-[2-Ethoxy-5-(trifluoromethyl)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC14H12F3NO2S
  • Average mass315.311 Da
  • Monoisotopic mass315.054077 Da
  • ChemSpider ID608471

More details:

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

2-Thiophenecarboxamide, N-[2-ethoxy-5-(trifluoromethyl)phenyl]- [ACD/Index Name]
N-[2-Ethoxy-5-(trifluormethyl)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-Ethoxy-5-(trifluoromethyl)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-Éthoxy-5-(trifluorométhyl)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
496012-57-8 [RN]
AC1LF6C4
AGN-PC-0JV3N5
AKOS002382399
MCULE-6939634387
MFCD03198281
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3075/0130035 [DBID]
AO-080/41687110 [DBID]
ZINC00075467 [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: 317.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.9±3.0 kJ/mol
    Flash Point: 145.7±27.9 °C
    Index of Refraction: 1.565
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 849.74
    ACD/KOC (pH 5.5): 4348.93
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 849.69
    ACD/KOC (pH 7.4): 4348.66
    Polar Surface Area: 67 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 231.8±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  10.41
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -7.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4191
   Biowin2 (Non-Linear Model)     :   0.0999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8771  (months      )
   Biowin4 (Primary Survey Model) :   3.4010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2472
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1799
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 11.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  0.0409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.766 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1220 E-12 cm3/molecule-sec
      Half-Life =     0.625 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1883
      Log Koc:  3.275 

 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 = 1.989 (BCF = 97.41)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.295E+006  hours   (9.563E+004 days)
    Half-Life from Model Lake : 2.504E+007  hours   (1.043E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00317         15           1000       
   Water     9.26            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.777           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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