ChemSpider 2D Image | Ethyl 4,5-dimethyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophenecarboxylate | C17H18N2O5S

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

  • Molecular FormulaC17H18N2O5S
  • Average mass362.400 Da
  • Monoisotopic mass362.093628 Da
  • ChemSpider ID1145760

More details:






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

3-Thiophenecarboxylic acid, 4,5-dimethyl-2-[[2-(4-nitrophenyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
4,5-Diméthyl-2-{[2-(4-nitrophényl)acétyl]amino}-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4,5-dimethyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4,5-dimethyl-2-{[(4-nitrophenyl)acetyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4,5-Dimethyl-2-[2-(4-nitro-phenyl)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
C17H18N2O5S
ethyl 4,5-dimethyl-2-[[2-(4-nitrophenyl)acetyl]amino]thiophene-3-carboxylate
ethyl 4,5-dimethyl-2-[2-(4-nitrophenyl)acetylamino]thiophene-3-carboxylate
ethyl 4,5-dimethyl-2-{[(4-nitrophenyl)acetyl]amino}thiophene-3-carboxylate
MFCD01328230

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

ZINC01215512 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 574.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.3±30.1 °C
Index of Refraction: 1.625
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 860.12
ACD/KOC (pH 5.5): 4386.92
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 860.12
ACD/KOC (pH 7.4): 4386.91
Polar Surface Area: 129 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 271.5±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-009 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):  1.059
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.771E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8183
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0902  (months      )
   Biowin4 (Primary Survey Model) :   3.4453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0267
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0746
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 16.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  4.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.0214 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2421
      Log Koc:  3.384 

 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 = 2.277 (BCF = 189.3)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.004E+011  hours   (4.184E+009 days)
    Half-Life from Model Lake : 1.095E+012  hours   (4.564E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.07e-005       3.89         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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