ChemSpider 2D Image | N,N-Diethyl-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C20H26N2O2S2

N,N-Diethyl-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC20H26N2O2S2
  • Average mass390.563 Da
  • Monoisotopic mass390.143555 Da
  • ChemSpider ID17279552

More details:

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

Benzo[b]thiophene-3-carboxamide, N,N-diethyl-4,5,6,7-tetrahydro-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]- [ACD/Index Name]
N,N-Diethyl-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
N,N-Diethyl-5,5-dimethyl-2-[(2-thienylcarbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
N,N-Diéthyl-5,5-diméthyl-2-[(2-thiénylcarbonyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
K03
thiophene containing compound, 37

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.8±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 111.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3724.99
ACD/KOC (pH 5.5): 12525.79
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3724.97
ACD/KOC (pH 7.4): 12525.73
Polar Surface Area: 106 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 320.8±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  0.2177
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.043E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -7.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7980
   Biowin2 (Non-Linear Model)     :   0.7544
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0155  (months      )
   Biowin4 (Primary Survey Model) :   3.5417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0554
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5465
 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):  7.84E-008 Pa (5.88E-010 mm Hg)
  Log Koa (Koawin est  ): 12.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.3 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.0611 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.822 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.301E+004
      Log Koc:  4.634 

 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 = 3.093 (BCF = 1238)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.462E+006  hours   (1.026E+005 days)
    Half-Life from Model Lake : 2.686E+007  hours   (1.119E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.0235          1.13         1000       
   Water     9.24            1.44e+003    1000       
   Soil      66.5            2.88e+003    1000       
   Sediment  24.2            1.3e+004     0          
     Persistence Time: 2.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement