ChemSpider 2D Image | 4,5-Dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxamide | C19H18N2O3S

4,5-Dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxamide

  • Molecular FormulaC19H18N2O3S
  • Average mass354.423 Da
  • Monoisotopic mass354.103821 Da
  • ChemSpider ID914054

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

3-Thiophenecarboxamide, 4,5-dimethyl-2-[[2-(2-naphthalenyloxy)acetyl]amino]- [ACD/Index Name]
4,5-dimethyl-2-[2-(naphthalen-2-yloxy)acetamido]thiophene-3-carboxamide
4,5-Dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophencarboxamid [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxamide [ACD/IUPAC Name]
4,5-Dimethyl-2-{[(2-naphthyloxy)acetyl]amino}thiophene-3-carboxamide
4,5-Diméthyl-2-{[2-(2-naphtyloxy)acétyl]amino}-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-thiophenecarboxamide, 4,5-dimethyl-2-[[(2-naphthalenyloxy)acetyl]amino]-
4,5-dimethyl-2-(2-(2-naphthyloxy)acetylamino)thiophene-3-carboxamide
4,5-dimethyl-2-[(2-naphthalen-2-yloxyacetyl)amino]thiophene-3-carboxamide
4,5-Dimethyl-2-[2-(naphthalen-2-yloxy)-acetylamino]-thiophene-3-carboxylic acid amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03838365 [DBID]
ZINC00778820 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 563.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.6±30.1 °C
    Index of Refraction: 1.690
    Molar Refractivity: 101.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.60
    ACD/BCF (pH 5.5): 320.71
    ACD/KOC (pH 5.5): 2165.10
    ACD/LogD (pH 7.4): 3.60
    ACD/BCF (pH 7.4): 320.71
    ACD/KOC (pH 7.4): 2165.09
    Polar Surface Area: 110 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 265.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-014  (Modified Grain method)
    Subcooled liquid VP: 3.29E-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):  4.324
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1246 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.154E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2404
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0997  (months      )
   Biowin4 (Primary Survey Model) :   3.6873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2961
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5072
 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):  4.39E-009 Pa (3.29E-011 mm Hg)
  Log Koa (Koawin est  ): 16.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  684 
       Octanol/air (Koa) model:  3.45E+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 = 383.5857 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.077 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    :  3527
      Log Koc:  3.547 

 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 = 2.122 (BCF = 132.3)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+011  hours   (5.77E+009 days)
    Half-Life from Model Lake : 1.511E+012  hours   (6.294E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00171         0.669        1000       
   Water     9.39            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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