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ChemSpider 2D Image | Methyl 2-[(2-chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate | C16H16ClNO3S

Methyl 2-[(2-chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID702927

More details:






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

2-[(2-Chlorobenzoyl)amino]-4-éthyl-5-méthyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[(2-chlorobenzoyl)amino]-4-ethyl-5-methyl-, methyl ester [ACD/Index Name]
Methyl 2-[(2-chlorobenzoyl)amino]-4-ethyl-5-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 2-[(2-chlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
Methyl-2-[(2-chlorbenzoyl)amino]-4-ethyl-5-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-(2-Chloro-benzoylamino)-4-ethyl-5-methyl-thiophene-3-carboxylic acid methyl ester
352651-05-9 [RN]
AC1LFI8J
AC1Q2SS9
AGN-PC-0JWAOL
More...

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

AK-968/11369031 [DBID]
BAS 00541854 [DBID]
ZINC00311563 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 418.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.6±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3909.29
ACD/KOC (pH 5.5): 12966.35
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3909.20
ACD/KOC (pH 7.4): 12966.02
Polar Surface Area: 84 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 256.7±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-010  (Modified Grain method)
    Subcooled liquid VP: 5.81E-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):  0.8899
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.461E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -9.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8980
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.4923  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2031
   Biowin6 (MITI Non-Linear Model):   0.0319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9966
 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):  7.75E-006 Pa (5.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.387 
       Octanol/air (Koa) model:  45.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7169 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  822.3
      Log Koc:  2.915 

 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 = 2.831 (BCF = 677.4)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.102E+008  hours   (8.757E+006 days)
    Half-Life from Model Lake : 2.293E+009  hours   (9.554E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000481        3.97         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.1             1.3e+004     0          
     Persistence Time: 3.13e+003 hr




                    

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