ChemSpider 2D Image | N-[4-(Dodecanoylamino)phenyl]-2-thiophenecarboxamide | C23H32N2O2S

N-[4-(Dodecanoylamino)phenyl]-2-thiophenecarboxamide

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID2973310

More details:

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

2-Thiophenecarboxamide, N-[4-[(1-oxododecyl)amino]phenyl]- [ACD/Index Name]
N-[4-(Dodecanoylamino)phenyl]-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-[4-(Dodecanoylamino)phenyl]-2-thiophenecarboxamide [ACD/IUPAC Name]
N-[4-(Dodecanoylamino)phényl]-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
355401-99-9 [RN]
AC1MW4O0
AGN-PC-0KZFXI
AKOS003267107
MCULE-3525385873
MolPort-001-495-643
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12943109 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 520.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.3±3.0 kJ/mol
    Flash Point: 268.4±24.6 °C
    Index of Refraction: 1.588
    Molar Refractivity: 119.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 6.66
    ACD/BCF (pH 5.5): 68276.83
    ACD/KOC (pH 5.5): 100446.98
    ACD/LogD (pH 7.4): 6.66
    ACD/BCF (pH 7.4): 68285.38
    ACD/KOC (pH 7.4): 100459.56
    Polar Surface Area: 86 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 355.9±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-014  (Modified Grain method)
    Subcooled liquid VP: 2.25E-011 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):  0.007928
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -9.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0856
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9497  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3258
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1051
 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):  3E-009 Pa (2.25E-011 mm Hg)
  Log Koa (Koawin est  ): 15.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E+003 
       Octanol/air (Koa) model:  1.02E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7322 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.045 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    :  1.295E+005
      Log Koc:  5.112 

 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 = 2.834 (BCF = 682.5)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.716E+007  hours   (2.382E+006 days)
    Half-Life from Model Lake : 6.236E+008  hours   (2.598E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0846          8.09         1000       
   Water     2.46            900          1000       
   Soil      34.2            1.8e+003     1000       
   Sediment  63.3            8.1e+003     0          
     Persistence Time: 3.1e+003 hr

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