ChemSpider 2D Image | (2R,3R)-4-[4-(2-Chlorophenyl)-1-piperazinyl]-2,3-dihydroxy-4-oxo-N-[2-(2-thienyl)ethyl]butanamide | C20H24ClN3O4S

(2R,3R)-4-[4-(2-Chlorophenyl)-1-piperazinyl]-2,3-dihydroxy-4-oxo-N-[2-(2-thienyl)ethyl]butanamide

  • Molecular FormulaC20H24ClN3O4S
  • Average mass437.940 Da
  • Monoisotopic mass437.117615 Da
  • ChemSpider ID9815435

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-4-[4-(2-Chlorophenyl)-1-piperazinyl]-2,3-dihydroxy-4-oxo-N-[2-(2-thienyl)ethyl]butanamide [ACD/IUPAC Name]
(2R,3R)-4-[4-(2-Chlorophényl)-1-pipérazinyl]-2,3-dihydroxy-4-oxo-N-[2-(2-thiényl)éthyl]butanamide [French] [ACD/IUPAC Name]
(2r,3r)-4-[4-(2-Chlorophenyl)piperazin-1-Yl]-2,3-Dihydroxy-4-Oxo-N-(2-Thiophen-2-Ylethyl)butanamide
(2R,3R)-4-[4-(2-Chlorphenyl)-1-piperazinyl]-2,3-dihydroxy-4-oxo-N-[2-(2-thienyl)ethyl]butanamid [German] [ACD/IUPAC Name]
1-Piperazinebutanamide, 4-(2-chlorophenyl)-α,β-dihydroxy-γ-oxo-N-[2-(2-thienyl)ethyl]-, (αR,βR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 745.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 404.9±32.9 °C
Index of Refraction: 1.633
Molar Refractivity: 112.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.58
ACD/KOC (pH 5.5): 354.29
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.58
ACD/KOC (pH 7.4): 354.33
Polar Surface Area: 121 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 313.9±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-018  (Modified Grain method)
    Subcooled liquid VP: 8.33E-016 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):  115.9
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2425e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.867E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -11.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9438
   Biowin2 (Non-Linear Model)     :   0.6785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9066  (months      )
   Biowin4 (Primary Survey Model) :   3.3638  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0651
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0868
 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):  1.11E-013 Pa (8.33E-016 mm Hg)
  Log Koa (Koawin est  ): 13.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+007 
       Octanol/air (Koa) model:  5.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.6192 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 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    :  98.18
      Log Koc:  1.992 

 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 = -0.282 (BCF = 0.5229)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.538E+010  hours   (1.891E+009 days)
    Half-Life from Model Lake :  4.95E+011  hours   (2.063E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0781          1.57         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 886 hr

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