ChemSpider 2D Image | 2-{[(3-Methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C18H20N2O3S

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

  • Molecular FormulaC18H20N2O3S
  • Average mass344.428 Da
  • Monoisotopic mass344.119476 Da
  • ChemSpider ID588717

More details:






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

2-{[(3-Methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[(3-Methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[2-(3-Méthylphénoxy)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[[2-(3-methylphenoxy)acetyl]amino]- [ACD/Index Name]
2-(2-m-Tolyloxy-acetylamino)-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
2-[[2-(3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(3-methylphenoxy)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-{[2-(3-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
315675-80-0 [RN]
AC1LDVKQ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/15332052 [DBID]
EU-0011643 [DBID]
ZINC00038861 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 559.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 292.0±30.1 °C
Index of Refraction: 1.651
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 241.85
ACD/KOC (pH 5.5): 1769.06
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 241.85
ACD/KOC (pH 7.4): 1769.06
Polar Surface Area: 110 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 262.2±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-013  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  3.093
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.773E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2998
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0469  (months      )
   Biowin4 (Primary Survey Model) :   3.6332  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1878
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3328
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  698 
   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 = 211.5328 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   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    :  2133
      Log Koc:  3.329 

 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 = 2.307 (BCF = 202.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+010  hours   (6.477E+008 days)
    Half-Life from Model Lake : 1.696E+011  hours   (7.066E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.00235         1.21         1000       
   Water     8.95            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.15            1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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