ChemSpider 2D Image | 3-Methyl-N-{4-[4-(2-methyl-2-butanyl)phenoxy]phenyl}-2-thiophenecarboxamide | C23H25NO2S

3-Methyl-N-{4-[4-(2-methyl-2-butanyl)phenoxy]phenyl}-2-thiophenecarboxamide

  • Molecular FormulaC23H25NO2S
  • Average mass379.515 Da
  • Monoisotopic mass379.160614 Da
  • ChemSpider ID1818613

More details:






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

2-Thiophenecarboxamide, N-[4-[4-(1,1-dimethylpropyl)phenoxy]phenyl]-3-methyl- [ACD/Index Name]
3-Methyl-N-{4-[4-(2-methyl-2-butanyl)phenoxy]phenyl}-2-thiophencarboxamid [German] [ACD/IUPAC Name]
3-Methyl-N-{4-[4-(2-methyl-2-butanyl)phenoxy]phenyl}-2-thiophenecarboxamide [ACD/IUPAC Name]
3-Méthyl-N-{4-[4-(2-méthyl-2-butanyl)phénoxy]phényl}-2-thiophènecarboxamide [French] [ACD/IUPAC Name]

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

ZINC03320613 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 448.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.1±28.7 °C
Index of Refraction: 1.609
Molar Refractivity: 113.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 5.91
ACD/BCF (pH 5.5): 18398.28
ACD/KOC (pH 5.5): 39292.73
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18398.18
ACD/KOC (pH 7.4): 39292.51
Polar Surface Area: 67 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 327.8±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) =  7.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-011  (Modified Grain method)
    Subcooled liquid VP: 2.89E-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):  0.001537
       log Kow used: 7.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.783E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.52  (KowWin est)
  Log Kaw used:  -8.649  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7797
   Biowin2 (Non-Linear Model)     :   0.8042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9612  (months      )
   Biowin4 (Primary Survey Model) :   3.3608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1468
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4268
 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):  3.85E-007 Pa (2.89E-009 mm Hg)
  Log Koa (Koawin est  ): 16.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79 
       Octanol/air (Koa) model:  3.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7855 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.163E+004
      Log Koc:  4.855 

 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 = 4.092 (BCF = 1.235e+004)
       log Kow used: 7.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+007  hours   (8.657E+005 days)
    Half-Life from Model Lake : 2.266E+008  hours   (9.444E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0246          6            1000       
   Water     1.3             1.44e+003    1000       
   Soil      37              2.88e+003    1000       
   Sediment  61.7            1.3e+004     0          
     Persistence Time: 5.42e+003 hr




                    

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