ChemSpider 2D Image | N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide | C18H26N2O3S

N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide

  • Molecular FormulaC18H26N2O3S
  • Average mass350.476 Da
  • Monoisotopic mass350.166412 Da
  • ChemSpider ID2137334

More details:

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

Benzo[b]thiophene-3-carboxamide, 6-(1,1-dimethylethyl)-4,5,6,7-tetrahydro-2-[[(tetrahydro-2-furanyl)carbonyl]amino]- [ACD/Index Name]
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide
N-[3-Carbamoyl-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydro-2-furancarboxamid [German] [ACD/IUPAC Name]
N-[3-Carbamoyl-6-(2-methyl-2-propanyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]tetrahydro-2-furancarboxamide [ACD/IUPAC Name]
N-[3-Carbamoyl-6-(2-méthyl-2-propanyl)-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]tétrahydro-2-furanecarboxamide [French] [ACD/IUPAC Name]
303135-84-4 [RN]
6-(tert-butyl)-2-(oxolan-2-ylcarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
MFCD01335846
N-(6-tert-butyl-3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetrahydrofuran-2-carboxamide
N-[3-(aminocarbonyl)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]tetrahydro-2-furancarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0028198.P001 [DBID]
CBMicro_028365 [DBID]
MLS000579637 [DBID]
SMR000186824 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 519.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.7±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 273.83
    ACD/KOC (pH 5.5): 1933.54
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 273.83
    ACD/KOC (pH 7.4): 1933.54
    Polar Surface Area: 110 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 279.6±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  17.8
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46070 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -9.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4697
   Biowin2 (Non-Linear Model)     :   0.1496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0954  (months      )
   Biowin4 (Primary Survey Model) :   3.5898  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1363
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7710
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 12.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  0.764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0702 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 =     7.568750 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    :  2677
      Log Koc:  3.428 

 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 = 1.589 (BCF = 38.82)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.493E+008  hours   (6.222E+006 days)
    Half-Life from Model Lake : 1.629E+009  hours   (6.788E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.0206          1.18         1000       
   Water     14              1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.326           1.3e+004     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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