ChemSpider 2D Image | 2-{[(2-tert-Butylphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C22H28N2O3S

2-{[(2-tert-Butylphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC22H28N2O3S
  • Average mass400.534 Da
  • Monoisotopic mass400.182068 Da
  • ChemSpider ID2069263

More details:

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

2-{[(2-tert-Butylphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-Methyl-2-({[2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-Methyl-2-({[2-(2-methyl-2-propanyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-Méthyl-2-({2-[2-(2-méthyl-2-propanyl)phénoxy]acétyl}amino)-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[2-[2-(1,1-dimethylethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-6-methyl- [ACD/Index Name]
2-(2-(2-(tert-butyl)phenoxy)acetamido)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[[2-(2-TERT-BUTYLPHENOXY)ACETYL]AMINO]-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
2-[2-(2-tert-butylphenoxy)acetamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{2-[2-(tert-butyl)phenoxy]acetylamino}-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
302950-02-3 [RN]

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

BIM-0005381.P001 [DBID]
CBMicro_005390 [DBID]
EU-0004977 [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: 577.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 303.1±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 114.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5009.14
ACD/KOC (pH 5.5): 15483.99
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5009.11
ACD/KOC (pH 7.4): 15483.90
Polar Surface Area: 110 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 332.6±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.54E-014  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  0.2771
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.814E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9251
   Biowin2 (Non-Linear Model)     :   0.9619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9354  (months      )
   Biowin4 (Primary Survey Model) :   3.6044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1922
   Biowin6 (MITI Non-Linear Model):   0.0184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4505
 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):  5.31E-009 Pa (3.98E-011 mm Hg)
  Log Koa (Koawin est  ): 13.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  565 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.7205 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  1.137E+005
      Log Koc:  5.056 

 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 = 2.943 (BCF = 876.3)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.829E+007  hours   (1.596E+006 days)
    Half-Life from Model Lake : 4.177E+008  hours   (1.741E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0251          1.11         1000       
   Water     10.5            1.44e+003    1000       
   Soil      72              2.88e+003    1000       
   Sediment  17.5            1.3e+004     0          
     Persistence Time: 2e+003 hr

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