ChemSpider 2D Image | Ethyl 2-[(2-ethoxybenzoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate | C18H21NO4S

Ethyl 2-[(2-ethoxybenzoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate

  • Molecular FormulaC18H21NO4S
  • Average mass347.429 Da
  • Monoisotopic mass347.119141 Da
  • ChemSpider ID676304

More details:

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

2-[(2-Éthoxybenzoyl)amino]-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-ethoxybenzoyl)amino]-4,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(2-ethoxybenzoyl)amino]-4,5-dimethyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-[(2-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
Ethyl-2-[(2-ethoxybenzoyl)amino]-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(2-Ethoxy-benzoylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
314055-25-9 [RN]
AC1LGM26
AC1Q3396
AGN-PC-0JW7X9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/37005206 [DBID]
BAS 00539744 [DBID]
BIM-0023647.P001 [DBID]
CBMicro_023428 [DBID]
EU-0036108 [DBID]
ZINC00258930 [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: 427.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.3±3.0 kJ/mol
    Flash Point: 212.4±28.7 °C
    Index of Refraction: 1.592
    Molar Refractivity: 96.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.74
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3065.02
    ACD/KOC (pH 5.5): 10893.91
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3065.01
    ACD/KOC (pH 7.4): 10893.87
    Polar Surface Area: 93 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 285.2±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-010  (Modified Grain method)
    Subcooled liquid VP: 2.22E-008 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):  0.8984
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -10.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2077
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3096  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7209  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5596
   Biowin6 (MITI Non-Linear Model):   0.2980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6144
 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):  2.96E-006 Pa (2.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01 
       Octanol/air (Koa) model:  358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4916 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  636.2
      Log Koc:  2.804 

 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 = 2.775 (BCF = 595.7)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.01E+009  hours   (8.374E+007 days)
    Half-Life from Model Lake : 2.192E+010  hours   (9.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000213        2.84         1000       
   Water     9.99            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  7.67            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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