ChemSpider 2D Image | 2-Oxo-2-(2-thienyl)ethyl 5-{[4-(4-tert-butylphenoxy)phenyl]amino}-5-oxopentanoate | C27H29NO5S

2-Oxo-2-(2-thienyl)ethyl 5-{[4-(4-tert-butylphenoxy)phenyl]amino}-5-oxopentanoate

  • Molecular FormulaC27H29NO5S
  • Average mass479.588 Da
  • Monoisotopic mass479.176636 Da
  • ChemSpider ID3833901

More details:






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

2-Oxo-2-(2-thienyl)ethyl 5-({4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}amino)-5-oxopentanoate [ACD/IUPAC Name]
2-Oxo-2-(2-thienyl)ethyl 5-{[4-(4-tert-butylphenoxy)phenyl]amino}-5-oxopentanoate
2-Oxo-2-(2-thienyl)ethyl-5-({4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}amino)-5-oxopentanoat [German] [ACD/IUPAC Name]
5-({4-[4-(2-Méthyl-2-propanyl)phénoxy]phényl}amino)-5-oxopentanoate de 2-oxo-2-(2-thiényl)éthyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[[4-[4-(1,1-dimethylethyl)phenoxy]phenyl]amino]-5-oxo-, 2-oxo-2-(2-thienyl)ethyl ester [ACD/Index Name]
2-oxo-2-(2-thienyl)ethyl 5-[4-(4-tert-butylphenoxy)anilino]-5-oxopentanoate
2-OXO-2-(THIOPHEN-2-YL)ETHYL 4-{[4-(4-TERT-BUTYLPHENOXY)PHENYL]CARBAMOYL}BUTANOATE
2-oxo-2-(thiophen-2-yl)ethyl 5-{[4-(4-tert-butylphenoxy)phenyl]amino}-5-oxopentanoate
4-[4-(4-tert-Butyl-phenoxy)-phenylcarbamoyl]-butyric acid 2-oxo-2-thiophen-2-yl-ethyl ester

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

AK-918/40678961 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 664.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.7±31.5 °C
Index of Refraction: 1.592
Molar Refractivity: 133.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.37
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9420.97
ACD/KOC (pH 5.5): 24335.72
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9421.20
ACD/KOC (pH 7.4): 24336.34
Polar Surface Area: 110 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 394.7±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-014  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  0.004449
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.031531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.397E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -13.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8584
   Biowin2 (Non-Linear Model)     :   0.9544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9326  (months      )
   Biowin4 (Primary Survey Model) :   3.4916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4256
   Biowin6 (MITI Non-Linear Model):   0.0883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2925
 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):  1.29E-009 Pa (9.64E-012 mm Hg)
  Log Koa (Koawin est  ): 19.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+003 
       Octanol/air (Koa) model:  1.43E+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 =  34.3276 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.739 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    :  2.822E+004
      Log Koc:  4.451 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.272 (BCF = 1872)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+012  hours   (7.133E+010 days)
    Half-Life from Model Lake : 1.867E+013  hours   (7.781E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.97  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.20  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       0.000326        7.48         1000       
   Water     1.91            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  51.1            1.3e+004     0          
     Persistence Time: 5.58e+003 hr




                    

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