ChemSpider 2D Image | 2-(Benzoylamino)-N-[2-(dimethylamino)ethyl]-4,5-dimethyl-3-thiophenecarboxamide | C18H23N3O2S

2-(Benzoylamino)-N-[2-(dimethylamino)ethyl]-4,5-dimethyl-3-thiophenecarboxamide

  • Molecular FormulaC18H23N3O2S
  • Average mass345.459 Da
  • Monoisotopic mass345.151093 Da
  • ChemSpider ID692892

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

2-(Benzoylamino)-N-[2-(dimethylamino)ethyl]-4,5-dimethyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-(Benzoylamino)-N-[2-(dimethylamino)ethyl]-4,5-dimethyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-(Benzoylamino)-N-[2-(diméthylamino)éthyl]-4,5-diméthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
2-(Benzoylamino)-N-[2-(dimethylamino)ethyl]-4,5-dimethylthiophene-3-carboxamide
3-Thiophenecarboxamide, 2-(benzoylamino)-N-[2-(dimethylamino)ethyl]-4,5-dimethyl- [ACD/Index Name]
2-benzamido-N-[2-(dimethylamino)ethyl]-4,5-dimethylthiophene-3-carboxamide
2-Benzoylamino-4,5-dimethyl-thiophene-3-carboxylic acid (2-dimethylamino-ethyl)-amide
331760-64-6 [RN]
AC1LGBZ2
AKOS000560356
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00584477 [DBID]
MLS000067549 [DBID]
SMR000115904 [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: 405.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 199.1±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.43
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 42.49
    ACD/KOC (pH 7.4): 362.46
    Polar Surface Area: 90 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 287.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  46.22
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  363.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -13.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0355
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9448  (months      )
   Biowin4 (Primary Survey Model) :   3.3400  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0765
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4842
 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):  4.97E-008 Pa (3.73E-010 mm Hg)
  Log Koa (Koawin est  ): 16.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.3 
       Octanol/air (Koa) model:  2.61E+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 = 268.5139 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.680 Min
   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    :  1022
      Log Koc:  3.009 

 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 = 1.243 (BCF = 17.48)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+012  hours   (5.958E+010 days)
    Half-Life from Model Lake :  1.56E+013  hours   (6.5E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.72e-005       0.956        1000       
   Water     14.4            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 2.38e+003 hr

    Click to predict properties on the Chemicalize site


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