ChemSpider 2D Image | Methyl 2-{[2-(4-chlorophenoxy)-2-methylpropanoyl]amino}-5-propyl-3-thiophenecarboxylate | C19H22ClNO4S

Methyl 2-{[2-(4-chlorophenoxy)-2-methylpropanoyl]amino}-5-propyl-3-thiophenecarboxylate

  • Molecular FormulaC19H22ClNO4S
  • Average mass395.900 Da
  • Monoisotopic mass395.095795 Da
  • ChemSpider ID12597991

More details:

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

2-{[2-(4-Chlorophénoxy)-2-méthylpropanoyl]amino}-5-propyl-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[2-(4-chlorophenoxy)-2-methyl-1-oxopropyl]amino]-5-propyl-, methyl ester [ACD/Index Name]
Methyl 2-{[2-(4-chlorophenoxy)-2-methylpropanoyl]amino}-5-propyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-{[2-(4-chlorphenoxy)-2-methylpropanoyl]amino}-5-propyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[2-(4-Chloro-phenoxy)-2-methyl-propionylamino]-5-propyl-thiophene-3-carboxylic acid methyl ester
524733-31-1 [RN]
METHYL 2-[[2-(4-CHLOROPHENOXY)-2-METHYLPROPANOYL]AMINO]-5-PROPYLTHIOPHENE-3-CARBOXYLATE
METHYL 2-[2-(4-CHLOROPHENOXY)-2-METHYLPROPANAMIDO]-5-PROPYLTHIOPHENE-3-CARBOXYLATE
methyl 2-[2-(4-chlorophenoxy)-2-methylpropanoylamino]-5-propylthiophene-3-carboxylate
methyl 2-{[2-(4-chlorophenoxy)-2-methylpropanoyl]amino}-5-propylthiophene-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 567.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.0±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 105.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.18
    ACD/LogD (pH 5.5): 5.60
    ACD/BCF (pH 5.5): 10584.98
    ACD/KOC (pH 5.5): 26452.24
    ACD/LogD (pH 7.4): 5.60
    ACD/BCF (pH 7.4): 10584.97
    ACD/KOC (pH 7.4): 26452.21
    Polar Surface Area: 93 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 312.6±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) =  5.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.64E-011  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  0.06161
       log Kow used: 5.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.50115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.769E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.53  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7636
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8586  (months      )
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3102
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0097
 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):  9.91E-007 Pa (7.43E-009 mm Hg)
  Log Koa (Koawin est  ): 15.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.03 
       Octanol/air (Koa) model:  1.21E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7618 E-12 cm3/molecule-sec
      Half-Life =     0.838 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.058 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    :  4012
      Log Koc:  3.603 

 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 = 3.557 (BCF = 3609)
       log Kow used: 5.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.934E+008  hours   (2.889E+007 days)
    Half-Life from Model Lake : 7.565E+009  hours   (3.152E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.65  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.90  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       0.000923        20.1         1000       
   Water     3.93            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35.7            1.3e+004     0          
     Persistence Time: 4.34e+003 hr

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