ChemSpider 2D Image | Methyl 4-(4-sec-butylphenyl)-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxylate | C28H27NO4S

Methyl 4-(4-sec-butylphenyl)-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxylate

  • Molecular FormulaC28H27NO4S
  • Average mass473.583 Da
  • Monoisotopic mass473.166077 Da
  • ChemSpider ID12805266

More details:

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

3-Thiophenecarboxylic acid, 4-[4-(1-methylpropyl)phenyl]-2-[[2-(2-naphthalenyloxy)acetyl]amino]-, methyl ester [ACD/Index Name]
4-(4-sec-Butylphényl)-2-{[2-(2-naphtyloxy)acétyl]amino}-3-thiophènecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(4-sec-butylphenyl)-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophenecarboxylate [ACD/IUPAC Name]
Methyl 4-(4-sec-butylphenyl)-2-{[(2-naphthyloxy)acetyl]amino}thiophene-3-carboxylate
Methyl-4-(4-sec-butylphenyl)-2-{[(2-naphthyloxy)acetyl]amino}-3-thiophencarboxylat [German] [ACD/IUPAC Name]
4-(4-sec-Butyl-phenyl)-2-[2-(naphthalen-2-yloxy)-acetylamino]-thiophene-3-carboxylic acid methyl ester
METHYL 2-[2-(NAPHTHALEN-2-YLOXY)ACETAMIDO]-4-[4-(SEC-BUTYL)PHENYL]THIOPHENE-3-CARBOXYLATE
METHYL 4-[4-(BUTAN-2-YL)PHENYL]-2-[2-(NAPHTHALEN-2-YLOXY)ACETAMIDO]THIOPHENE-3-CARBOXYLATE
methyl 4-[4-(butan-2-yl)phenyl]-2-{[(naphthalen-2-yloxy)acetyl]amino}thiophene-3-carboxylate
methyl 4-[4-(methylpropyl)phenyl]-2-(2-(2-naphthyloxy)acetylamino)thiophene-3-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 672.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.8±3.0 kJ/mol
Flash Point: 360.5±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 138.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.84
ACD/LogD (pH 5.5): 6.62
ACD/BCF (pH 5.5): 62913.27
ACD/KOC (pH 5.5): 94737.20
ACD/LogD (pH 7.4): 6.62
ACD/BCF (pH 7.4): 62912.45
ACD/KOC (pH 7.4): 94735.95
Polar Surface Area: 93 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 384.3±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) =  7.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  0.0005356
       log Kow used: 7.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00046214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.803E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.37  (KowWin est)
  Log Kaw used:  -12.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0930
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1056  (months      )
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1577
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7952
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 19.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  1.1E+007 
   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 = 215.2190 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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    :  7.139E+005
      Log Koc:  5.854 

 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 = 4.302 (BCF = 2.003e+004)
       log Kow used: 7.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.954E+010  hours   (4.148E+009 days)
    Half-Life from Model Lake : 1.086E+012  hours   (4.525E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00885         1.19         1000       
   Water     1.4             1.44e+003    1000       
   Soil      33.4            2.88e+003    1000       
   Sediment  65.2            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

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