ChemSpider 2D Image | Ethyl 2-[(dichloroacetyl)amino]-5-phenyl-3-thiophenecarboxylate | C15H13Cl2NO3S

Ethyl 2-[(dichloroacetyl)amino]-5-phenyl-3-thiophenecarboxylate

  • Molecular FormulaC15H13Cl2NO3S
  • Average mass358.240 Da
  • Monoisotopic mass356.999329 Da
  • ChemSpider ID999566

More details:

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

2-[(2,2-Dichloroacétyl)amino]-5-phényl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2,2-dichloroacetyl)amino]-5-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2-[(dichloroacetyl)amino]-5-phenyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl 2-[(dichloroacetyl)amino]-5-phenylthiophene-3-carboxylate
Ethyl-2-[(dichloracetyl)amino]-5-phenyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
452353-02-5 [RN]
ethyl 2-(2,2-dichloroacetamido)-5-phenylthiophene-3-carboxylate
ethyl 2-(2,2-dichloroacetylamino)-5-phenylthiophene-3-carboxylate

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

ZINC00942095 [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: 536.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 89.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 4.74
ACD/BCF (pH 5.5): 2353.29
ACD/KOC (pH 5.5): 9016.51
ACD/LogD (pH 7.4): 4.74
ACD/BCF (pH 7.4): 2349.36
ACD/KOC (pH 7.4): 9001.45
Polar Surface Area: 84 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 254.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  1.806
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.358 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 :   2.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.793E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8666
   Biowin2 (Non-Linear Model)     :   0.9419
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1692  (months      )
   Biowin4 (Primary Survey Model) :   3.5689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1674
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1631
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  264 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2165 E-12 cm3/molecule-sec
      Half-Life =     1.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2100
      Log Koc:  3.322 

 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 = 2.443 (BCF = 277)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.059E+009  hours   (1.691E+008 days)
    Half-Life from Model Lake : 4.428E+010  hours   (1.845E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00013         35.6         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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