ChemSpider 2D Image | Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate | C21H25ClN2O4S

Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID1027079

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

2-[(4-Chlorobenzoyl)amino]-5-(diéthylcarbamoyl)-4-méthyl-3-thiophènecarboxylate d'isopropyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(4-chlorobenzoyl)amino]-5-[(diethylamino)carbonyl]-4-methyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Isopropyl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
Isopropyl-2-[(4-chlorbenzoyl)amino]-5-(diethylcarbamoyl)-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
propan-2-yl 2-[(4-chlorobenzoyl)amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
2-(4-Chloro-benzoylamino)-5-diethylcarbamoyl-4-methyl-thiophene-3-carboxylic acid isopropyl ester
353474-33-6 [RN]
AC1LOG5Q
AC1Q2YRS
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986081 [DBID]
ZINC00995131 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 538.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.7±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.36
    ACD/LogD (pH 5.5): 5.27
    ACD/BCF (pH 5.5): 5937.02
    ACD/KOC (pH 5.5): 17486.87
    ACD/LogD (pH 7.4): 5.27
    ACD/BCF (pH 7.4): 5936.88
    ACD/KOC (pH 7.4): 17486.46
    Polar Surface Area: 104 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 345.6±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) =  4.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  593.83  (Adapted Stein & Brown method)
        Melting Pt (deg C):  256.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.19E-013  (Modified Grain method)
        Subcooled liquid VP: 1.07E-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):  0.4913
           log Kow used: 4.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.48529 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.41E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.733E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.17  (KowWin est)
      Log Kaw used:  -11.856  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.026
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0063
       Biowin2 (Non-Linear Model)     :   0.9921
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9839  (months      )
       Biowin4 (Primary Survey Model) :   3.6233  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1395
       Biowin6 (MITI Non-Linear Model):   0.0114
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7157
     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):  1.43E-008 Pa (1.07E-010 mm Hg)
      Log Koa (Koawin est  ): 16.026
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  210 
           Octanol/air (Koa) model:  2.61E+003 
       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 =  56.4029 E-12 cm3/molecule-sec
          Half-Life =     0.190 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.276 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    :  1470
          Log Koc:  3.167 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
      Kb Half-Life at pH 8:     282.672  days   
      Kb Half-Life at pH 7:       7.739  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.514 (BCF = 326.2)
           log Kow used: 4.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.41E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.589E+010  hours   (1.495E+009 days)
        Half-Life from Model Lake : 3.915E+011  hours   (1.631E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:              38.38  percent
        Total biodegradation:        0.39  percent
        Total sludge adsorption:    37.99  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       0.00222         4.55         1000       
       Water     8.35            1.44e+003    1000       
       Soil      87.9            2.88e+003    1000       
       Sediment  3.78            1.3e+004     0          
         Persistence Time: 2.93e+003 hr
    
    
    
    
                        

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