ChemSpider 2D Image | (E)-2-(5-Chloro-2-thienyl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxo-3-pyrrolidinyl]ethenesulfonamide | C20H23ClFN3O3S2

(E)-2-(5-Chloro-2-thienyl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxo-3-pyrrolidinyl]ethenesulfonamide

  • Molecular FormulaC20H23ClFN3O3S2
  • Average mass471.996 Da
  • Monoisotopic mass471.085327 Da
  • ChemSpider ID9629099
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(E)-2-(5-Chlor-2-thienyl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorphenyl}-2-oxo-3-pyrrolidinyl]ethensulfonamid [German] [ACD/IUPAC Name]
(E)-2-(5-Chloro-2-thienyl)-N-[(3S)-1-{4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl}-2-oxo-3-pyrrolidinyl]ethenesulfonamide [ACD/IUPAC Name]
(E)-2-(5-Chloro-2-thiényl)-N-[(3S)-1-{4-[(1S)-1-(diméthylamino)éthyl]-2-fluorophényl}-2-oxo-3-pyrrolidinyl]éthènesulfonamide [French] [ACD/IUPAC Name]
(E)-2-(5-Chlorothiophen-2-Yl)-N-[(3s)-1-{4-[(1s)-1-(Dimethylamino)ethyl]-2-Fluorophenyl}-2-Oxopyrrolidin-3-Yl]ethenesulfonamide
Ethenesulfonamide, 2-(5-chloro-2-thienyl)-N-[(3S)-1-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]-2-oxo-3-pyrrolidinyl]-, (E)- [ACD/Index Name]
898

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 644.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 343.3±34.3 °C
Index of Refraction: 1.639
Molar Refractivity: 119.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.73
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 22.27
ACD/KOC (pH 7.4): 151.35
Polar Surface Area: 106 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 330.8±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-013  (Modified Grain method)
    Subcooled liquid VP: 9.48E-011 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):  6.359
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2354.6 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 :   3.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.686E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -12.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4647
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2393
 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):  1.26E-008 Pa (9.48E-011 mm Hg)
  Log Koa (Koawin est  ): 15.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  237 
       Octanol/air (Koa) model:  612 
   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 = 171.0190 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 178.6190 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.719 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  9.897E+004
      Log Koc:  4.996 

 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 = 1.311 (BCF = 20.46)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.188E+011  hours   (1.328E+010 days)
    Half-Life from Model Lake : 3.478E+012  hours   (1.449E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       0.000173        1.42         1000       
   Water     10.7            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  0.12            3.89e+004    0          
     Persistence Time: 5.1e+003 hr




                    

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