ChemSpider 2D Image | Ethyl 4,5-dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxylate | C21H21NO4S

Ethyl 4,5-dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID4248552

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

3-Thiophenecarboxylic acid, 4,5-dimethyl-2-[[2-(2-naphthalenyloxy)acetyl]amino]-, ethyl ester [ACD/Index Name]
4,5-Diméthyl-2-{[2-(2-naphtyloxy)acétyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,5-dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 4,5-dimethyl-2-{[(2-naphthyloxy)acetyl]amino}thiophene-3-carboxylate
Ethyl-4,5-dimethyl-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-[2-(naphthalen-2-yloxy)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
444927-73-5 [RN]
AC1NNKRK
AGN-PC-0LM4XN
AKOS003298099
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15604443 [DBID]
ZINC02761256 [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: 593.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.5±30.1 °C
    Index of Refraction: 1.643
    Molar Refractivity: 109.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 5.32
    ACD/BCF (pH 5.5): 6538.17
    ACD/KOC (pH 5.5): 18736.79
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6538.12
    ACD/KOC (pH 7.4): 18736.64
    Polar Surface Area: 93 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 301.5±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-012  (Modified Grain method)
    Subcooled liquid VP: 6.76E-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):  0.1283
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.192E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -11.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1906
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.6689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4766
   Biowin6 (MITI Non-Linear Model):   0.1742
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8211
 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):  9.01E-008 Pa (6.76E-010 mm Hg)
  Log Koa (Koawin est  ): 16.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.3 
       Octanol/air (Koa) model:  1.03E+004 
   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 = 268.9884 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.630 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9781
      Log Koc:  3.990 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.339 (BCF = 2183)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.102E+010  hours   (4.593E+008 days)
    Half-Life from Model Lake : 1.203E+011  hours   (5.011E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.000748        0.954        1000       
   Water     5.2             1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.1            1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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