ChemSpider 2D Image | 5-Ethyl-N-[1-(4-isopropylphenyl)propyl]-3-thiophenecarboxamide | C19H25NOS

5-Ethyl-N-[1-(4-isopropylphenyl)propyl]-3-thiophenecarboxamide

  • Molecular FormulaC19H25NOS
  • Average mass315.473 Da
  • Monoisotopic mass315.165680 Da
  • ChemSpider ID12557451

More details:

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

3-Thiophenecarboxamide, 5-ethyl-N-[1-[4-(1-methylethyl)phenyl]propyl]- [ACD/Index Name]
5-Ethyl-N-[1-(4-isopropylphenyl)propyl]-3-thiophencarboxamid [German] [ACD/IUPAC Name]
5-Ethyl-N-[1-(4-isopropylphenyl)propyl]-3-thiophenecarboxamide [ACD/IUPAC Name]
5-Éthyl-N-[1-(4-isopropylphényl)propyl]-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
(5-ethyl(3-thienyl))-N-{[4-(methylethyl)phenyl]propyl}carboxamide
5-ETHYL-N-[1-(4-ISOPROPYLPHENYL)PROPYL]THIOPHENE-3-CARBOXAMIDE
5-ethyl-N-{1-[4-(propan-2-yl)phenyl]propyl}thiophene-3-carboxamide
5-Ethyl-thiophene-3-carboxylic acid [1-(4-isopropyl-phenyl)-propyl]-amide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.9±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4314.75
ACD/KOC (pH 5.5): 13915.37
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4314.75
ACD/KOC (pH 7.4): 13915.37
Polar Surface Area: 57 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 296.6±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-009  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.0574
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16742 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]:  2.719E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4610  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0746
   Biowin6 (MITI Non-Linear Model):   0.0168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7667
 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):  3.11E-005 Pa (2.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0966 
       Octanol/air (Koa) model:  7.74 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.777 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5235 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.059E+004
      Log Koc:  4.906 

 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 = 4.024 (BCF = 1.057e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.719E+005  hours   (4.05E+004 days)
    Half-Life from Model Lake :  1.06E+007  hours   (4.418E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0194          7.23         1000       
   Water     2.98            900          1000       
   Soil      44.6            1.8e+003     1000       
   Sediment  52.4            8.1e+003     0          
     Persistence Time: 3.33e+003 hr

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