ChemSpider 2D Image | Methyl 2-[(chloroacetyl)amino]-4-(2,5-dimethylphenyl)-3-thiophenecarboxylate | C16H16ClNO3S

Methyl 2-[(chloroacetyl)amino]-4-(2,5-dimethylphenyl)-3-thiophenecarboxylate

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID12559455

More details:






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

2-[(2-Chloroacétyl)amino]-4-(2,5-diméthylphényl)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-chloroacetyl)amino]-4-(2,5-dimethylphenyl)-, methyl ester [ACD/Index Name]
Methyl 2-[(chloroacetyl)amino]-4-(2,5-dimethylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-[(chloracetyl)amino]-4-(2,5-dimethylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
667407-71-8 [RN]
methyl 2-(2-chloroacetamido)-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
methyl 2-[(2-chloroacetyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
Methyl 2-[(chloroacetyl)amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
methyl 4-(2,5-dimethylphenyl)-2-(2-chloroacetylamino)thiophene-3-carboxylate
VS-06114

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

MFCD02853975 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.3±28.7 °C
Index of Refraction: 1.609
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: 4.56
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1023.59
ACD/KOC (pH 5.5): 4968.75
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1023.55
ACD/KOC (pH 7.4): 4968.59
Polar Surface Area: 84 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 259.1±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  1.922
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3461 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 :   7.12E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.451E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9690
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2157  (months      )
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3442
   Biowin6 (MITI Non-Linear Model):   0.0479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7534
 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):  1.65E-006 Pa (1.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81 
       Octanol/air (Koa) model:  131 
   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 =  14.3785 E-12 cm3/molecule-sec
      Half-Life =     0.744 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.927 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    :  1972
      Log Koc:  3.295 

 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 = 2.529 (BCF = 338.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+009  hours   (6.297E+007 days)
    Half-Life from Model Lake : 1.649E+010  hours   (6.87E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000338        17.9         1000       
   Water     8.24            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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