ChemSpider 2D Image | Ethyl 4-methyl-5-(1-pyrrolidinylcarbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-thiophenecarboxylate | C23H28N2O7S

Ethyl 4-methyl-5-(1-pyrrolidinylcarbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC23H28N2O7S
  • Average mass476.543 Da
  • Monoisotopic mass476.161713 Da
  • ChemSpider ID2172188

More details:






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

3-Thiophenecarboxylic acid, 4-methyl-5-(1-pyrrolidinylcarbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-, ethyl ester [ACD/Index Name]
4-Méthyl-5-(1-pyrrolidinylcarbonyl)-2-[(3,4,5-triméthoxybenzoyl)amino]-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-methyl-5-(1-pyrrolidinylcarbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 4-methyl-5-(pyrrolidin-1-ylcarbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
Ethyl-4-methyl-5-(1-pyrrolidinylcarbonyl)-2-[(3,4,5-trimethoxybenzoyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
347330-20-5 [RN]
4-Methyl-5-(pyrrolidine-1-carbonyl)-2-(3,4,5-trimethoxy-benzoylamino)-thiophene-3-carboxylic acid ethyl ester
ETHYL 4-METHYL-5-(PYRROLIDIN-1-YLCARBONYL)-2-([(3,4,5-TRIMETHOXYPHENYL)CARBONYL]AMINO)THIOPHENE-3-CARBOXYLATE
ethyl 4-methyl-5-(pyrrolidin-1-ylcarbonyl)-2-{[(3,4,5-trimethoxyphenyl)carbonyl]amino}thiophene-3-carboxylate
ethyl 4-methyl-5-(pyrrolidine-1-carbonyl)-2-(3,4,5-trimethoxybenzamido)thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2558/0108969 [DBID]
AG-205/40775789 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 604.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.1±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 382.97
ACD/KOC (pH 5.5): 2458.31
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.95
ACD/KOC (pH 7.4): 2458.19
Polar Surface Area: 132 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 367.8±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-015  (Modified Grain method)
    Subcooled liquid VP: 4.07E-012 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):  7.267
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.091E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -15.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5656
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9286  (months      )
   Biowin4 (Primary Survey Model) :   3.9628  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6650
   Biowin6 (MITI Non-Linear Model):   0.2602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9288
 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):  5.43E-010 Pa (4.07E-012 mm Hg)
  Log Koa (Koawin est  ): 18.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E+003 
       Octanol/air (Koa) model:  6.15E+005 
   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 = 123.7297 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.037 Hrs
   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    :  1077
      Log Koc:  3.032 

 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 = 1.233 (BCF = 17.09)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+014  hours   (1.685E+013 days)
    Half-Life from Model Lake : 4.412E+015  hours   (1.838E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       8.01e-006       2.07         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.38e+003 hr




                    

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