ChemSpider 2D Image | Methyl 2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-5-methyl-4-(4-methylphenyl)-3-thiophenecarboxylate | C25H26ClNO4S

Methyl 2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-5-methyl-4-(4-methylphenyl)-3-thiophenecarboxylate

  • Molecular FormulaC25H26ClNO4S
  • Average mass471.996 Da
  • Monoisotopic mass471.127106 Da
  • ChemSpider ID3361720

More details:

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

2-{[4-(4-Chloro-2-méthylphénoxy)butanoyl]amino}-5-méthyl-4-(4-méthylphényl)-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-[[4-(4-chloro-2-methylphenoxy)-1-oxobutyl]amino]-5-methyl-4-(4-methylphenyl)-, methyl ester [ACD/Index Name]
Methyl 2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-5-methyl-4-(4-methylphenyl)-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl-2-{[4-(4-chlor-2-methylphenoxy)butanoyl]amino}-5-methyl-4-(4-methylphenyl)-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[4-(4-Chloro-2-methyl-phenoxy)-butyrylamino]-5-methyl-4-p-tolyl-thiophene-3-carboxylic acid methyl ester
METHYL 2-[4-(4-CHLORO-2-METHYLPHENOXY)BUTANAMIDO]-5-METHYL-4-(4-METHYLPHENYL)THIOPHENE-3-CARBOXYLATE
methyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
methyl 2-{[4-(4-chloro-2-methylphenoxy)butanoyl]amino}-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
MFCD03759472

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

Density: 1.3±0.1 g/cm3
Boiling Point: 633.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.1±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 130.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 88890.61
ACD/KOC (pH 5.5): 121330.66
ACD/LogD (pH 7.4): 6.81
ACD/BCF (pH 7.4): 88890.61
ACD/KOC (pH 7.4): 121330.66
Polar Surface Area: 93 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 377.4±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.001074
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0009663 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -12.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0207
   Biowin2 (Non-Linear Model)     :   0.9936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7528  (months      )
   Biowin4 (Primary Survey Model) :   3.3073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3103
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5691
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 19.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  5.11E+006 
   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 =  69.4556 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.848 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    :  1.643E+005
      Log Koc:  5.216 

 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 = 4.770 (BCF = 5.89e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.01E+011  hours   (4.206E+009 days)
    Half-Life from Model Lake : 1.101E+012  hours   (4.589E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00398         3.7          1000       
   Water     1.31            1.44e+003    1000       
   Soil      41.6            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 5.9e+003 hr

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