ChemSpider 2D Image | 6-tert-Butyl-2-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C25H32N4O4S

6-tert-Butyl-2-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID3236377

More details:






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

6-(2-Methyl-2-propanyl)-2-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-2-{[3-nitro-4-(1-piperidinyl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
6-(2-Méthyl-2-propanyl)-2-{[3-nitro-4-(1-pipéridinyl)benzoyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
6-tert-Butyl-2-{[3-nitro-4-(piperidin-1-yl)benzoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Benzo[b]thiophene-3-carboxamide, 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[3-nitro-4-(1-piperidinyl)benzoyl]amino]- [ACD/Index Name]
6-tert-butyl-2-({[3-nitro-4-(piperidin-1-yl)phenyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
6-tert-Butyl-2-(3-nitro-4-piperidin-1-yl-benzoylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
6-tert-butyl-2-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.1±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 134.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.97
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 23653.25
ACD/KOC (pH 5.5): 47033.64
ACD/LogD (pH 7.4): 6.06
ACD/BCF (pH 7.4): 23653.51
ACD/KOC (pH 7.4): 47034.16
Polar Surface Area: 149 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 373.7±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-017  (Modified Grain method)
    Subcooled liquid VP: 8.58E-014 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):  0.004855
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.948E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -10.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2429
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3833  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0096  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4850
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3685
 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):  1.14E-011 Pa (8.58E-014 mm Hg)
  Log Koa (Koawin est  ): 16.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E+005 
       Octanol/air (Koa) model:  1.21E+004 
   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 = 172.4619 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.744 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    :  1.555E+005
      Log Koc:  5.192 

 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 = 3.697 (BCF = 4983)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.074E+009  hours   (2.114E+008 days)
    Half-Life from Model Lake : 5.536E+010  hours   (2.307E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.00597         1.06         1000       
   Water     2.17            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  44              3.89e+004    0          
     Persistence Time: 8.01e+003 hr




                    

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