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Search term: MF = 'C_{17}H_{17}ClN_{2}O_{3}S'
ChemSpider 2D Image | MFCD00729592 | C17H17ClN2O3S

MFCD00729592

  • Molecular FormulaC17H17ClN2O3S
  • Average mass364.846 Da
  • Monoisotopic mass364.064850 Da
  • ChemSpider ID853484

More details:

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

2-{[(4-Chlorophenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(4-Chlorphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[2-(4-Chlorophénoxy)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxamide, 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro- [ACD/Index Name]
MFCD00729592
2-([(4-CHLOROPHENOXY)ACETYL]AMINO)-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE
2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(4-chlorophenoxy)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(4-chlorophenoxy)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
2-{[(4-chlorophenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzo[b]thiophene-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36924056 [DBID]
BAS 00664295 [DBID]
BIM-0022705.P001 [DBID]
CBMicro_022636 [DBID]
ZINC00631541 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 570.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.665
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 374.75
    ACD/KOC (pH 5.5): 2420.40
    ACD/LogD (pH 7.4): 3.69
    ACD/BCF (pH 7.4): 374.74
    ACD/KOC (pH 7.4): 2420.38
    Polar Surface Area: 110 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 61.7±3.0 dyne/cm
    Molar Volume: 257.9±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-013  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  1.922
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.916E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -11.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0530
   Biowin2 (Non-Linear Model)     :   0.9900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8701  (months      )
   Biowin4 (Primary Survey Model) :   3.5069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0917
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3633
 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):  1.71E-008 Pa (1.28E-010 mm Hg)
  Log Koa (Koawin est  ): 15.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  176 
       Octanol/air (Koa) model:  1.28E+003 
   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 = 185.1515 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 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 = 2.382 (BCF = 241)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.385E+010  hours   (9.935E+008 days)
    Half-Life from Model Lake : 2.601E+011  hours   (1.084E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.00245         1.39         1000       
   Water     8.8             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.64            1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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