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Search term: MF = 'C_{19}H_{23}ClN_{2}O_{3}S'
ChemSpider 2D Image | 2-{[4-(4-Chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxamide | C19H23ClN2O3S

2-{[4-(4-Chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxamide

  • Molecular FormulaC19H23ClN2O3S
  • Average mass394.915 Da
  • Monoisotopic mass394.111786 Da
  • ChemSpider ID1378987

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

2-{[4-(4-Chlor-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methyl-3-thiophencarboxamid [German] [ACD/IUPAC Name]
2-{[4-(4-Chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methyl-3-thiophenecarboxamide [ACD/IUPAC Name]
2-{[4-(4-Chloro-2-méthylphénoxy)butanoyl]amino}-4-éthyl-5-méthyl-3-thiophènecarboxamide [French] [ACD/IUPAC Name]
3-Thiophenecarboxamide, 2-[[4-(4-chloro-2-methylphenoxy)-1-oxobutyl]amino]-4-ethyl-5-methyl- [ACD/Index Name]
2-[4-(4-chloro-2-methylphenoxy)butanamido]-4-ethyl-5-methylthiophene-3-carboxamide
2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-4-ethyl-5-methylthiophene-3-carboxamide
2-[4-(4-Chloro-2-methyl-phenoxy)-butyrylamino]-4-ethyl-5-methyl-thiophene-3-carboxylic acid amide
2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-4-ethyl-5-methylthiophene-3-carboxamide
438614-57-4 [RN]
AC1LWZD9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12096172 [DBID]
ZINC02082241 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 561.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 293.1±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1207.36
    ACD/KOC (pH 5.5): 5592.13
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1207.36
    ACD/KOC (pH 7.4): 5592.14
    Polar Surface Area: 110 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 309.4±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.66E-011 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):  0.3409
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -12.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0933
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7288  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3950  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1925
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6771
 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):  6.21E-009 Pa (4.66E-011 mm Hg)
  Log Koa (Koawin est  ): 16.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  483 
       Octanol/air (Koa) model:  1.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6399 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5590
      Log Koc:  3.747 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.893 (BCF = 781.4)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.289E+010  hours   (2.204E+009 days)
    Half-Life from Model Lake : 5.769E+011  hours   (2.404E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00106         1.24         1000       
   Water     3.56            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  8.14            3.89e+004    0          
     Persistence Time: 8.24e+003 hr

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