ChemSpider 2D Image | ethyl 2-(2-chloroacetamido)-4-(2-chlorophenyl)thiophene-3-carboxylate | C15H13Cl2NO3S

ethyl 2-(2-chloroacetamido)-4-(2-chlorophenyl)thiophene-3-carboxylate

  • Molecular FormulaC15H13Cl2NO3S
  • Average mass358.240 Da
  • Monoisotopic mass356.999329 Da
  • ChemSpider ID1782394

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

2-(2-Chloro-acetylamino)-4-(2-chloro-phenyl)-thiophene-3-carboxylic acid ethyl ester
2-[(2-Chloroacétyl)amino]-4-(2-chlorophényl)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(2-chlorophenyl)-, ethyl ester [ACD/Index Name]
554404-40-9 [RN]
ethyl 2-(2-chloroacetamido)-4-(2-chlorophenyl)thiophene-3-carboxylate
Ethyl 2-[(chloroacetyl)amino]-4-(2-chlorophenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
ethyl 2-[(chloroacetyl)amino]-4-(2-chlorophenyl)thiophene-3-carboxylate
Ethyl-2-[(chloracetyl)amino]-4-(2-chlorphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(2-Chloro-acetylamino)-4-(2-chloro-phenyl)-
3-THIOPHENECARBOXYLICACID, 2-[(2-CHLOROACETYL)AMINO]-4-(2-CHLOROPHENYL)-, ETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03269716 [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: 518.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.1±3.0 kJ/mol
    Flash Point: 267.1±30.1 °C
    Index of Refraction: 1.621
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.65
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1282.63
    ACD/KOC (pH 5.5): 5839.52
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1282.58
    ACD/KOC (pH 7.4): 5839.31
    Polar Surface Area: 84 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 255.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-011  (Modified Grain method)
    Subcooled liquid VP: 8.21E-009 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):  1.335
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6506 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.249E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -10.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1137  (months      )
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2643
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4816
 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):  1.09E-006 Pa (8.21E-009 mm Hg)
  Log Koa (Koawin est  ): 14.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  182 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9797 E-12 cm3/molecule-sec
      Half-Life =     2.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.775 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2245
      Log Koc:  3.351 

 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 = 2.561 (BCF = 363.9)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.927E+009  hours   (8.03E+007 days)
    Half-Life from Model Lake : 2.102E+010  hours   (8.76E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000417        51.6         1000       
   Water     8.16            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  4.37            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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