ChemSpider 2D Image | N-{3-[(2-Methoxyethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3,5-dimethyl-1-benzofuran-2-carboxamide | C23H26N2O4S

N-{3-[(2-Methoxyethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3,5-dimethyl-1-benzofuran-2-carboxamide

  • Molecular FormulaC23H26N2O4S
  • Average mass426.529 Da
  • Monoisotopic mass426.161316 Da
  • ChemSpider ID1641253

More details:

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

2-Benzofurancarboxamide, 3,5-dimethyl-N-[4,5,6,7-tetrahydro-3-[[(2-methoxyethyl)amino]carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
N-{3-[(2-Methoxyethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3,5-dimethyl-1-benzofuran-2-carboxamid [German] [ACD/IUPAC Name]
N-{3-[(2-Methoxyethyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-3,5-dimethyl-1-benzofuran-2-carboxamide [ACD/IUPAC Name]
N-{3-[(2-Méthoxyéthyl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}-3,5-diméthyl-1-benzofurane-2-carboxamide [French] [ACD/IUPAC Name]
(3,5-dimethylbenzo[d]furan-2-yl)-N-{3-[N-(2-methoxyethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}carboxamide
620585-69-5 [RN]
N-(3-{[(2-methoxyethyl)amino]carbonyl}-4,5,6,7-tetrahydro-1-benzothien-2-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
N-[3-(2-methoxyethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide

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

ZINC02842762 [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: 526.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.4±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 120.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3765.59
ACD/KOC (pH 5.5): 12623.37
ACD/LogD (pH 7.4): 5.01
ACD/BCF (pH 7.4): 3765.53
ACD/KOC (pH 7.4): 12623.15
Polar Surface Area: 109 Å2
Polarizability: 47.7±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 333.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-015  (Modified Grain method)
    Subcooled liquid VP: 1.38E-012 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):  0.1621
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.69058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.436E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8361
   Biowin2 (Non-Linear Model)     :   0.7709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8401  (months      )
   Biowin4 (Primary Survey Model) :   3.3594  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1672
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0979
 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):  1.84E-010 Pa (1.38E-012 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E+004 
       Octanol/air (Koa) model:  2.33E+005 
   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 = 273.6049 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.147 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5790
      Log Koc:  3.763 

 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 = 3.007 (BCF = 1015)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.284E+011  hours   (3.035E+010 days)
    Half-Life from Model Lake : 7.946E+012  hours   (3.311E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00649         0.938        1000       
   Water     7.83            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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