ChemSpider 2D Image | Methyl 4-(2,4-dimethylphenyl)-5-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate | C21H21NO4S

Methyl 4-(2,4-dimethylphenyl)-5-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate

  • Molecular FormulaC21H21NO4S
  • Average mass383.461 Da
  • Monoisotopic mass383.119141 Da
  • ChemSpider ID875938

More details:






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

3-Thiophenecarboxylic acid, 4-(2,4-dimethylphenyl)-5-methyl-2-[[(2-methyl-3-furanyl)carbonyl]amino]-, methyl ester [ACD/Index Name]
4-(2,4-Diméthylphényl)-5-méthyl-2-[(2-méthyl-3-furoyl)amino]-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(2,4-dimethylphenyl)-5-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-(2,4-dimethylphenyl)-5-methyl-2-[(2-methyl-3-furoyl)amino]thiophene-3-carboxylate
Methyl-4-(2,4-dimethylphenyl)-5-methyl-2-[(2-methyl-3-furoyl)amino]-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(2,4-Dimethyl-phenyl)-5-methyl-2-[(2-methyl-furan-3-carbonyl)-amino]-thiophene-3-carboxylic acid methyl ester
445006-47-3 [RN]
AC1LK9MU
AGN-PC-0JZE0K
AKOS003368743
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708526 [DBID]
ZINC00676023 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.9±28.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 107.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.49
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3719.01
    ACD/KOC (pH 5.5): 12511.40
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3718.99
    ACD/KOC (pH 7.4): 12511.34
    Polar Surface Area: 97 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 308.9±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) =  5.68
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  558.07  (Adapted Stein & Brown method)
        Melting Pt (deg C):  239.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.31E-012  (Modified Grain method)
        Subcooled liquid VP: 9.03E-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):  0.05482
           log Kow used: 5.68 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.091412 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.86E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.967E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.68  (KowWin est)
      Log Kaw used:  -10.702  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.382
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1680
       Biowin2 (Non-Linear Model)     :   0.9987
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1384  (months      )
       Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2490
       Biowin6 (MITI Non-Linear Model):   0.0335
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6037
     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):  1.2E-007 Pa (9.03E-010 mm Hg)
      Log Koa (Koawin est  ): 16.382
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  24.9 
           Octanol/air (Koa) model:  5.92E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.999 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  91.8754 E-12 cm3/molecule-sec
          Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.397 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       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    :  1.441E+004
          Log Koc:  4.159 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.672 (BCF = 4701)
           log Kow used: 5.68 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.359E+009  hours   (9.83E+007 days)
        Half-Life from Model Lake : 2.574E+010  hours   (1.072E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              90.17  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    89.41  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       0.00211         2.79         1000       
       Water     3.41            1.44e+003    1000       
       Soil      55.9            2.88e+003    1000       
       Sediment  40.6            1.3e+004     0          
         Persistence Time: 4.54e+003 hr
    
    
    
    
                        

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