ChemSpider 2D Image | Methyl 2-{[(2,4-dichlorophenyl)acetyl]amino}-5-methyl-3-thiophenecarboxylate | C15H13Cl2NO3S

Methyl 2-{[(2,4-dichlorophenyl)acetyl]amino}-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC15H13Cl2NO3S
  • Average mass358.240 Da
  • Monoisotopic mass356.999329 Da
  • ChemSpider ID861147

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

2-{[2-(2,4-Dichlorophényl)acétyl]amino}-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-{[(2,4-dichlorophenyl)acetyl]amino}-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-{[(2,4-dichlorphenyl)acetyl]amino}-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[2-(2,4-Dichloro-phenyl)-acetylamino]-5-methyl-thiophene-3-carboxylic acid methyl ester
438199-54-3 [RN]
AC1LKO08
AGN-PC-0JZ3S3
AKOS003303091
DOCWHBOUDSFCQE-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41018079 [DBID]
ZINC00648273 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 540.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.5±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 89.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.78
    ACD/BCF (pH 5.5): 2519.57
    ACD/KOC (pH 5.5): 9468.16
    ACD/LogD (pH 7.4): 4.78
    ACD/BCF (pH 7.4): 2519.57
    ACD/KOC (pH 7.4): 9468.14
    Polar Surface Area: 84 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 250.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.2E-010  (Modified Grain method)
    Subcooled liquid VP: 3.85E-008 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):  1.177
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3389 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.682E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7058
   Biowin2 (Non-Linear Model)     :   0.8600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9306  (months      )
   Biowin4 (Primary Survey Model) :   3.2975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1481
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3193
 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):  5.13E-006 Pa (3.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1082 E-12 cm3/molecule-sec
      Half-Life =     2.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1806
      Log Koc:  3.257 

 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 = 2.610 (BCF = 407.7)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+009  hours   (4.356E+007 days)
    Half-Life from Model Lake :  1.14E+010  hours   (4.752E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000158        50.3         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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