ChemSpider 2D Image | N-{3-[(2-Propylpentanoyl)amino]phenyl}-2-thiophenecarboxamide | C19H24N2O2S

N-{3-[(2-Propylpentanoyl)amino]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC19H24N2O2S
  • Average mass344.471 Da
  • Monoisotopic mass344.155853 Da
  • ChemSpider ID733484

More details:

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

2-Thiophenecarboxamide, N-[3-[(1-oxo-2-propylpentyl)amino]phenyl]- [ACD/Index Name]
N-{3-[(2-Propylpentanoyl)amino]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-{3-[(2-Propylpentanoyl)amino]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
N-{3-[(2-Propylpentanoyl)amino]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
667434-88-0 [RN]
AC1LHKT6
AGN-PC-0JWU4F
AKOS003336046
MCULE-9800968772
MFCD03899433
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-979/41971794 [DBID]
ZINC00367855 [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: 465.1±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±3.0 kJ/mol
    Flash Point: 235.1±23.2 °C
    Index of Refraction: 1.615
    Molar Refractivity: 101.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1176.94
    ACD/KOC (pH 5.5): 5490.92
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1176.94
    ACD/KOC (pH 7.4): 5490.92
    Polar Surface Area: 86 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 290.3±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.54E-010 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):  0.9604
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.086835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -9.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3295  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1887
 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):  7.39E-008 Pa (5.54E-010 mm Hg)
  Log Koa (Koawin est  ): 14.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.6 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5496 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.051E+004
      Log Koc:  4.021 

 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 = 2.765 (BCF = 582)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.646E+008  hours   (6.86E+006 days)
    Half-Life from Model Lake : 1.796E+009  hours   (7.484E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.0492          2.53         1000       
   Water     12.6            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  9.47            8.1e+003     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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