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ChemSpider 2D Image | Ethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophenecarboxylate | C21H25ClN2O4S

Ethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC21H25ClN2O4S
  • Average mass436.952 Da
  • Monoisotopic mass436.122345 Da
  • ChemSpider ID957514

More details:

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

3-Thiophenecarboxylic acid, 5-[[(3-chloro-2-methylphenyl)amino]carbonyl]-2-[(2,2-dimethyl-1-oxopropyl)amino]-4-methyl-, ethyl ester [ACD/Index Name]
5-[(3-Chloro-2-méthylphényl)carbamoyl]-2-[(2,2-diméthylpropanoyl)amino]-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-5-[(3-chlor-2-methylphenyl)carbamoyl]-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
332905-36-9 [RN]
5-(3-Chloro-2-methyl-phenylcarbamoyl)-2-(2,2-dimethyl-propionylamino)-4-methyl-thiophene-3-carboxylic acid ethyl ester
ethyl 5-((3-chloro-2-methylphenyl)carbamoyl)-4-methyl-2-pivalamidothiophene-3-carboxylate
ethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2-(2,2-dimethylpropanoylamino)-4-methylthiophene-3-carboxylate
ethyl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2-[(2,2-dimethylpropanoyl)amino]-4-methylthiophene-3-carboxylate
ethyl 5-{[(3-chloro-2-methylphenyl)amino]carbonyl}-2-[(2,2-dimethylpropanoyl)amino]-4-methyl-3-thiophenecarboxylate

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

BAS 01547418 [DBID]
EU-0076912 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 547.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 284.9±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.40
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12373.75
    ACD/KOC (pH 5.5): 29580.14
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12372.03
    ACD/KOC (pH 7.4): 29576.05
    Polar Surface Area: 113 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 339.3±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-014  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.2631
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.961E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -12.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8770
   Biowin2 (Non-Linear Model)     :   0.9754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6969  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2416
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1865
 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):  1.64E-009 Pa (1.23E-011 mm Hg)
  Log Koa (Koawin est  ): 16.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+003 
       Octanol/air (Koa) model:  8.51E+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 =  24.3688 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.267 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    :  4866
      Log Koc:  3.687 

 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 = 2.758 (BCF = 572.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.614E+010  hours   (2.339E+009 days)
    Half-Life from Model Lake : 6.124E+011  hours   (2.552E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.00443         10.5         1000       
   Water     3.69            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  5.49            3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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