ChemSpider 2D Image | 2-{[(4-Chlorophenoxy)acetyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C22H25ClN2O4S

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

  • Molecular FormulaC22H25ClN2O4S
  • Average mass448.963 Da
  • Monoisotopic mass448.122345 Da
  • ChemSpider ID2398779

More details:

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

2-{[(4-Chlorophenoxy)acetyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-{[(4-Chlorphenoxy)acetyl]amino}-N-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[2-(4-Chlorophénoxy)acétyl]amino}-N-(tétrahydro-2-furanylméthyl)-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-N-[(tetrahydro-2-furanyl)methyl]- [ACD/Index Name]
2-(4-chlorophenoxy)-N-{3-[N-(oxolan-2-ylmethyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}acetamide
2-[[2-(4-chlorophenoxy)acetyl]amino]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(4-chlorophenoxy)acetamido]-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-[2-(4-chlorophenoxy)acetamido]-N-[(oxolan-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
2-{[(4-chlorophenoxy)acetyl]amino}-N-(tetrahydrofuran-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
380869-74-9 [RN]

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

BAS 03304729 [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: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.4±3.0 kJ/mol
Flash Point: 349.8±31.5 °C
Index of Refraction: 1.625
Molar Refractivity: 118.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1505.49
ACD/KOC (pH 5.5): 6549.09
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1505.48
ACD/KOC (pH 7.4): 6549.03
Polar Surface Area: 105 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 335.3±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-015  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  0.08276
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.263E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -14.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6656
   Biowin2 (Non-Linear Model)     :   0.4934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6755  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0360
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9151
 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):  2.03E-010 Pa (1.52E-012 mm Hg)
  Log Koa (Koawin est  ): 19.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+004 
       Octanol/air (Koa) model:  3.74E+006 
   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 = 212.7827 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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    :  3675
      Log Koc:  3.565 

 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 = 3.143 (BCF = 1389)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.902E+012  hours   (3.292E+011 days)
    Half-Life from Model Lake :  8.62E+013  hours   (3.592E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.000273        1.21         1000       
   Water     2.96            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.27e+003 hr

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