ChemSpider 2D Image | 2-(2-tert-Butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide | C22H26N2O2S

2-(2-tert-Butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide

  • Molecular FormulaC22H26N2O2S
  • Average mass382.519 Da
  • Monoisotopic mass382.171509 Da
  • ChemSpider ID2069726

More details:

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

2-(2-tert-Butylphenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
Acetamide, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-2-[2-(1,1-dimethylethyl)phenoxy]- [ACD/Index Name]
N-(3-Cyan-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(3-Cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(3-Cyano-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-2-[2-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-(2-(tert-butyl)phenoxy)-N-(3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)acetamide
2-[2-(tert-butyl)phenoxy]-N-(3-cyano-6-methyl(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl))acetamide
347366-76-1 [RN]
MFCD02333794

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

NCGC00099094-01 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 600.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 317.1±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 108.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.90
    ACD/LogD (pH 5.5): 5.57
    ACD/BCF (pH 5.5): 10056.87
    ACD/KOC (pH 5.5): 25500.71
    ACD/LogD (pH 7.4): 5.57
    ACD/BCF (pH 7.4): 10056.64
    ACD/KOC (pH 7.4): 25500.13
    Polar Surface Area: 90 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 52.6±5.0 dyne/cm
    Molar Volume: 320.8±5.0 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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-012  (Modified Grain method)
    Subcooled liquid VP: 9.64E-010 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):  0.127
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8619 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -7.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0306
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9470  (months      )
   Biowin4 (Primary Survey Model) :   3.3598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1908
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8826
 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-007 Pa (9.64E-010 mm Hg)
  Log Koa (Koawin est  ): 12.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.3 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0615 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.842E+004
      Log Koc:  4.947 

 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 = 3.109 (BCF = 1287)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+006  hours   (1.058E+005 days)
    Half-Life from Model Lake :  2.77E+007  hours   (1.154E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.0242          1.19         1000       
   Water     9.09            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  24.9            1.3e+004     0          
     Persistence Time: 2.2e+003 hr

    Click to predict properties on the Chemicalize site


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