ChemSpider 2D Image | N-[2-(2-Methoxyphenoxy)ethyl]-2-thiophenecarboxamide | C14H15NO3S

N-[2-(2-Methoxyphenoxy)ethyl]-2-thiophenecarboxamide

  • Molecular FormulaC14H15NO3S
  • Average mass277.339 Da
  • Monoisotopic mass277.077271 Da
  • ChemSpider ID1693978

More details:

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

2-Thiophenecarboxamide, N-[2-(2-methoxyphenoxy)ethyl]- [ACD/Index Name]
N-[2-(2-Methoxyphenoxy)ethyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Methoxyphenoxy)ethyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[2-(2-Méthoxyphénoxy)éthyl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-thiophenecarboxamide, N-[2-(2-methoxyphenoxy)ethyl]
339064-47-0 [RN]
MFCD00468247 [MDL number]
N-(2-(2-Methoxyphenoxy)ethyl)thiophene-2-carboxamide
N-[2-(2-methoxyphenoxy)ethyl]-2-thienylcarboxamide
N-[2-(2-methoxyphenoxy)ethyl]thiophene-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0398/0018320 [DBID]
MLS000109720 [DBID]
SMR000105659 [DBID]
ZINC02943222 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 489.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 249.6±24.6 °C
    Index of Refraction: 1.579
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.29
    ACD/BCF (pH 5.5): 32.54
    ACD/KOC (pH 5.5): 420.97
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 32.54
    ACD/KOC (pH 7.4): 420.97
    Polar Surface Area: 76 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 228.2±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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-008  (Modified Grain method)
    Subcooled liquid VP: 7.28E-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):  173
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.98E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.185E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -10.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0895
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5609
   Biowin6 (MITI Non-Linear Model):   0.4427
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0714
 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):  9.71E-005 Pa (7.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0309 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.527 
       Mackay model           :  0.712 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0289 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.62 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  917.7
      Log Koc:  2.963 

 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 = 1.087 (BCF = 12.22)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.98E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+009  hours   (4.524E+007 days)
    Half-Life from Model Lake : 1.184E+010  hours   (4.935E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       1.96e-005       4.75         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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