ChemSpider 2D Image | N-Cyclohexyl-N-ethyl-2-(2-thienyl)acetamide | C14H21NOS

N-Cyclohexyl-N-ethyl-2-(2-thienyl)acetamide

  • Molecular FormulaC14H21NOS
  • Average mass251.388 Da
  • Monoisotopic mass251.134384 Da
  • ChemSpider ID583342

More details:

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

2-Thiopheneacetamide, N-cyclohexyl-N-ethyl- [ACD/Index Name]
N-Cyclohexyl-N-ethyl-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-N-ethyl-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-N-éthyl-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
N-cyclohexyl-N-ethyl-2-(thiophen-2-yl)acetamide
MFCD02860835
N-Cyclohexyl-N-ethyl-2-thiophen-2-yl-acetamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 392.5±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 191.2±22.1 °C
Index of Refraction: 1.550
Molar Refractivity: 73.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.40
ACD/KOC (pH 5.5): 1703.41
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.40
ACD/KOC (pH 7.4): 1703.42
Polar Surface Area: 49 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 43.3±5.0 dyne/cm
Molar Volume: 229.7±5.0 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) =  3.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.42E-006  (Modified Grain method)
    Subcooled liquid VP: 4.62E-005 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):  13.12
       log Kow used: 3.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.631 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.80  (KowWin est)
  Log Kaw used:  -6.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6219  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2208
   Biowin6 (MITI Non-Linear Model):   0.1083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7541
 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):  0.00616 Pa (4.62E-005 mm Hg)
  Log Koa (Koawin est  ): 10.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000487 
       Octanol/air (Koa) model:  0.00664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0375 
       Octanol/air (Koa) model:  0.347 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4766 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1923
      Log Koc:  3.284 

 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 = 2.229 (BCF = 169.4)
       log Kow used: 3.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+005  hours   (6774 days)
    Half-Life from Model Lake : 1.774E+006  hours   (7.39E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.84  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.58  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       0.0339          4.11         1000       
   Water     12.4            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.83            8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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