ChemSpider 2D Image | N-(4-{[(3R,4S)-1,1-Dioxido-4-{[2-(2-thienyl)ethyl]amino}tetrahydro-3-thiophenyl]sulfonyl}phenyl)acetamide | C18H22N2O5S3

N-(4-{[(3R,4S)-1,1-Dioxido-4-{[2-(2-thienyl)ethyl]amino}tetrahydro-3-thiophenyl]sulfonyl}phenyl)acetamide

  • Molecular FormulaC18H22N2O5S3
  • Average mass442.573 Da
  • Monoisotopic mass442.069092 Da
  • ChemSpider ID20323890

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acetamide, N-[4-[[(3R,4S)-tetrahydro-1,1-dioxido-4-[[2-(2-thienyl)ethyl]amino]-3-thienyl]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[(3R,4S)-1,1-Dioxido-4-{[2-(2-thienyl)ethyl]amino}tetrahydro-3-thiophenyl]sulfonyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[(3R,4S)-1,1-Dioxido-4-{[2-(2-thienyl)ethyl]amino}tetrahydro-3-thiophenyl]sulfonyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[(3R,4S)-1,1-Dioxydo-4-{[2-(2-thiényl)éthyl]amino}tétrahydro-3-thiophényl]sulfonyl}phényl)acétamide [French] [ACD/IUPAC Name]
N-[4-[(3R,4S)-1,1-dioxo-4-(2-thiophen-2-ylethylamino)thiolan-3-yl]sulfonylphenyl]acetamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 781.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 426.4±32.9 °C
Index of Refraction: 1.641
Molar Refractivity: 109.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 30.32
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.25
ACD/KOC (pH 7.4): 80.36
Polar Surface Area: 154 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 303.8±5.0 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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.61E-015  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  43.49
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39401 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.173E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -19.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9555
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1165  (months      )
   Biowin4 (Primary Survey Model) :   3.3894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3286
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5590
 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):  4.43E-010 Pa (3.32E-012 mm Hg)
  Log Koa (Koawin est  ): 19.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+003 
       Octanol/air (Koa) model:  1.01E+007 
   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 = 144.8608 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.886 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    :  6328
      Log Koc:  3.801 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.933E+017  hours   (4.139E+016 days)
    Half-Life from Model Lake : 1.084E+019  hours   (4.515E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.71e-009       1.77         1000       
   Water     48              1.44e+003    1000       
   Soil      51.9            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.2e+003 hr

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