ChemSpider 2D Image | N-(2-Ethyl-6-methylphenyl)-2-thiophenecarboxamide | C14H15NOS

N-(2-Ethyl-6-methylphenyl)-2-thiophenecarboxamide

  • Molecular FormulaC14H15NOS
  • Average mass245.340 Da
  • Monoisotopic mass245.087433 Da
  • ChemSpider ID1073107

More details:






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

2-Thiophenecarboxamide, N-(2-ethyl-6-methylphenyl)- [ACD/Index Name]
N-(2-Ethyl-6-methylphenyl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(2-Ethyl-6-methylphenyl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(2-Éthyl-6-méthylphényl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
349097-44-5 [RN]
AC1LP1FN
AGN-PC-0K2ZD1
AKOS003443149
ARONIS25396
MCULE-5919429635
More...

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

AN-652/11634451 [DBID]
ZINC01096753 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 295.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 132.5±25.9 °C
Index of Refraction: 1.630
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.37
ACD/KOC (pH 5.5): 2085.48
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.40
ACD/KOC (pH 7.4): 2085.72
Polar Surface Area: 57 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 206.9±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.16E-008  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  71.31
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.694E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9502
   Biowin2 (Non-Linear Model)     :   0.9668
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1444
   Biowin6 (MITI Non-Linear Model):   0.0602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8775
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.00536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.3 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4686 E-12 cm3/molecule-sec
      Half-Life =     0.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1040
      Log Koc:  3.017 

 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 = 1.596 (BCF = 39.45)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.571E+005  hours   (3.571E+004 days)
    Half-Life from Model Lake :  9.35E+006  hours   (3.896E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0109          9.02         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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