ChemSpider 2D Image | MFCD00729591 | C17H18N2O3S

MFCD00729591

  • Molecular FormulaC17H18N2O3S
  • Average mass330.401 Da
  • Monoisotopic mass330.103821 Da
  • ChemSpider ID588644

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

2-[(2-Phénoxyacétyl)amino]-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-[(Phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-[(Phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 4,5,6,7-tetrahydro-2-[(2-phenoxyacetyl)amino]- [ACD/Index Name]
MFCD00729591
2-(2-phenoxyacetamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-(2-phenoxyacetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-(2-PHENOXY-ACETYLAMINO)-4,5,6,7-4H-BENZO(B)THIOPHENE-3-CARBOXYLIC ACID AMIDE
2-(2-phenoxyacetylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/11152173 [DBID]
BAS 00472772 [DBID]
ZINC00038775 [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: 545.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.7±30.1 °C
    Index of Refraction: 1.661
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.55
    ACD/KOC (pH 5.5): 1087.50
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.55
    ACD/KOC (pH 7.4): 1087.49
    Polar Surface Area: 110 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 245.9±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  11.01
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.120E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -11.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3799
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1748  (months      )
   Biowin4 (Primary Survey Model) :   3.7269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1962
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8382
 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):  5.21E-008 Pa (3.91E-010 mm Hg)
  Log Koa (Koawin est  ): 14.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.5 
       Octanol/air (Koa) model:  217 
   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 = 200.3770 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 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    :  1317
      Log Koc:  3.120 

 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 = 1.886 (BCF = 76.88)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.681E+010  hours   (7.005E+008 days)
    Half-Life from Model Lake : 1.834E+011  hours   (7.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.00112         1.28         1000       
   Water     9.65            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.584           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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