ChemSpider 2D Image | Ethyl 5-(diethylcarbamoyl)-2-[(2,4-dimethoxybenzoyl)amino]-4-methyl-3-thiophenecarboxylate | C22H28N2O6S

Ethyl 5-(diethylcarbamoyl)-2-[(2,4-dimethoxybenzoyl)amino]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC22H28N2O6S
  • Average mass448.533 Da
  • Monoisotopic mass448.166809 Da
  • ChemSpider ID1026668

More details:

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

3-Thiophenecarboxylic acid, 5-[(diethylamino)carbonyl]-2-[(2,4-dimethoxybenzoyl)amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-(Diéthylcarbamoyl)-2-[(2,4-diméthoxybenzoyl)amino]-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-(diethylcarbamoyl)-2-[(2,4-dimethoxybenzoyl)amino]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 5-(diethylcarbamoyl)-2-[(2,4-dimethoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
Ethyl-5-(diethylcarbamoyl)-2-[(2,4-dimethoxybenzoyl)amino]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
329733-16-6 [RN]
5702-17-0 [RN]
5-Diethylcarbamoyl-2-(2,4-dimethoxy-benzoylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester
AC1LOF64
AGN-PC-0K26D8
More...

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

AK-968/11840146 [DBID]
BIM-0030182.P001 [DBID]
CBMicro_030180 [DBID]
CDS1_004516 [DBID]
DivK1c_005556 [DBID]
ZINC00994503 [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: 566.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.5±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 121.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 565.13
    ACD/KOC (pH 5.5): 3247.79
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.11
    ACD/KOC (pH 7.4): 3247.72
    Polar Surface Area: 122 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 364.8±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-014  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  2.439
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -14.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4470
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0487  (months      )
   Biowin4 (Primary Survey Model) :   3.9261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5816
   Biowin6 (MITI Non-Linear Model):   0.1814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7497
 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):  3.36E-009 Pa (2.52E-011 mm Hg)
  Log Koa (Koawin est  ): 17.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  893 
       Octanol/air (Koa) model:  9.25E+004 
   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 = 226.4502 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.567 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    :  303.6
      Log Koc:  2.482 

 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 = 1.820 (BCF = 66.11)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.025E+013  hours   (4.27E+011 days)
    Half-Life from Model Lake : 1.118E+014  hours   (4.658E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       3.9e-005        1.13         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.47            1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement